Thermochemical databases for pure substances and solutions
including alloys, oxides, sulfides, ceramics, aqueous,
nuclear and other inorganic systems

Thermochemical Databases:  

Thermodynamic databases contain parameters giving the Gibbs energy, G, of pure substances (compounds) as functions of temperature, T, (and pressure P), and of solutions as functions of T, (P) and composition. For a given set of constraints (such as temperature, total pressure and total mass of each element) software packages exist that can calculate the equilibrium conditions by minimizing the total Gibbs energy of the system. This is mathematically equivalent to solving all the equilibrium constant equations simultaneously. Data are automatically extracted as required from the databases.

Many thermodynamic databases are obtained from “assessed data”, that is to say developed by critical evaluation and “optimization” of available thermodynamic and phase equilibrium data by a technique which has become known as the “Calphad Method.”. For compounds and solutions there are many kinds of thermodynamic data such as calorimetric data (heat capacities, enthalpies of mixing, enthalpies of solution), vapor pressure data, data for chemical potentials or activities (from electrochemical cells, vapor pressure measurements, isopiestic measurements, etc.), experimental phase diagrams and phase equilibrium data (involving solids, liquids and gases), etc. These diverse kinds of data are not independent of each other, but are related through the Gibbs functions, G, of the phases. For each phase there is a Gibbs function G(T, P, composition). This function provides a complete thermodynamic description of the phase because all other thermodynamic functions can be calculated from it by taking the appropriate derivatives.

The list of principal pure substance and solution databases include FACT (developed by CRCT), FactSage (developed by CRCT, GTT and The Spencer Group), MTDATA (developed by NPL), Pandat (developed by CompuTherm), Thermo-Calc (Stockholm, Sweden), Thermodata (Grenoble, France) and ThermoTech (Surrey, England). There are other databases that are limited to pure substances; these include HSC Chemistry (developed by Outotec) and Malt (developed by Kagaku Gijutsu-Sha). Several of the database developers belong to SGTE (Scientific Group Thermodata Europe) - a consortium of centers engaged in the development of thermodynamic databanks for inorganic and metallurgical systems and their application to practical problems.

Pure Substances Databases:  
Pure substances data (Δ Ho25C, So25C and Cp(T)) are mainly taken and fitted from standard compilations. The various databases are often quite similar or identical for many compounds and include pure substances data on gases, plasmas, liquids and solids. Although some simple organic species may be included, the pure substances databases reported here are primarily devoted to inorganic substances.


(Scientific Group Thermodata Europe) - contains data on about 4200 species.



(Kagaku Gijutsu-Sha) – over 4900 species.

(FactSage) – taken from SGTE.

(Thermo-Calc) - taken from SGTE.

(Thermodata) – over 5,000 species.
General Databases :  

over 300 completely assessed binary alloy systems and 120 ternary and higher-order systems that include the 78 elements Ag, Al, Am, As, Au, B, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Cs, Cu, Dy, Er, Eu, Fe, Ga, Gd, Ge, Hf, Hg, Ho, In, Ir, K, La, Li, Lu, Mg, Mn, Mo, N, Na, Nb, Nd, Ni, Np, O, Os, P, Pa, Pb, Pd, Pr, Pt, Pu, Rb, Re, Rh, Ru, S, Sb, Sc, Se, Si, Sm, Sn, Sr, Ta, Tb, Tc, Te, Th, Ti, Tl, Tm, U, V, W, Y, Yb, Zn, Zr. Developers often adopted this alloy database as a staring point for their own assessments.



(Thermodata) – data on about 800 binary or quasi-binary (oxides or salts) systems, 160 ternary or quasi-ternary systems, and around 20 quaternary and quinary systems of industrial interest for use in steel, solder, noble alloys, light metals, superalloys, nuclear safety, etc. applications.
Copper, Nickel, Lead and Noble Metal Databases:

(FactSage) - directed primarily to the liquid state of Cu-rich alloys including elements Ag, Al, As, Au, Ba, Be, Bi, C, Ca, Cd, Ce, Co, Cr, Fe, Ga, Ge, In, Li, Mg, Mn, Nb, Nd, Ni, O, P, Pb, Pd, Pt, Pr, S, Sb, Se, Si, Sm, Sn, Sr, Te, Ti, Tl, V, Y, Zn, Zr as well as data for Cu-rich solid phases.



(FactSage) - directed primarily to the liquid state of Pb-rich alloys and includes Ag, Al, As, Au, Bi, C, Ca, Cd, Cu, Fe, Ga, Ge, Hg, In, Mn, Ni, O, Pd, S, Sb, Se, Si, Sn, Sr, Te, Tl, Zn, Zr as well as Pb-rich solid phases and is intended to provide a sound basis for calculations relating to lead production and refining.

Aluminum, Magnesium and Titanium Databases:

(FactSage) - selected binary, ternary and quaternary alloy systems that include the elements Al-B-C-Ce-Cr-Cu-Fe-Hf-Li-Mg-Mn-Mo-Nb-Nd-Ni-Si-Sn-Ta-Ti-V-Y-W-Zn-Zr and is intended to provide a sound basis for calculations relating to the production and heat treatment of Al-, Mg-, and Ti-based alloys.



(CompuTherm) - commercial Mg-rich alloys (285 phases) with Mg, Ag, Al, Ca, Ce, Cu, Fe, Gd, Li, Mn, Nd, Sc, Si, Sr, Y, Zn, Zr.




(Thermo-Calc) - Al-based alloys with B-C-Cr-Cu-Fe-Mg-Mn-Ni-Si-Sr-Ti-V-Zn-Zr used for Al-based alloy design and engineering.


(Thermo-Calc & ThermoTech) - TiAl-based alloys with Ti-Al-Cr-Mn-Mo-Nb-Si-Ta-V-W-Zr-O-B used for TiAl-based alloy design and engineering.
Steel Databases

(FactSage) - data for 115 completely assessed binary alloy systems, 85 ternary and 17 quaternary systems that include the elements Al, B, Bi, C, Ca, Ce, Co, Cr, Cu, Fe, La, Mg, Mn, Mo, N, O, Nb, Ni, P, Pb, S, Sb, Si, Sn, Ti, V, W, Zr and is intended to provide a sound basis for calculations covering a wide range of steelmaking processes.



(Thermo-Calc) - Fe-rich (min. 50 wt.%) alloys of Al, B, C, Co, Cu, Fe, Mg, Mn, Mo, N, Nb, Ni, O, P, S, Si, Ti, V, W.

Oxide, Slag and Salt Databases

(FACT) – pure oxides and solid and liquid solutions (46 phases) formed among Al2O3, CaO, FeO, Fe2O3, MgO, SiO2 and includes various combinations of the above oxides with oxides of As2O3, B2O3, CoO, CrO, Cr2O3, Cu2O, GeO2, K2O, Na2O, MnO, NiO, PbO, SnO, TiO2, Ti2O3, ZnO, ZrO2 as well as data for Al2O3-Re2O3 where Re = La, Ce, Pr, Nd, Pm, Sm, Eu, Gd, Tb, Dy, Ho, Er, Tm, Yb, Lu and dilute liquid solutions of S-SO4-PO4-H2O/OH-CO3-F-Cl-I.
NPL Oxide



(Thermo-Calc) - ionic database for some oxides, sulfides and nitrides includes Me-O systems: (Me=Al, Bi, Ca, Cr, Cu, Fe, Mg, Ni, Si); higher order systems Al2O3-CaO-MgO, Al2O3-CaO-SiO2, Bi-Cu-O, Ca-Cu-O, CaO-MgO-SiO2, CaO-Fe-O-SiO2, Cr-Ni-O, Si-Al-O-N, Al-Ca-Mg-Si-O; Me-S systems Fe-S, Cu-S; Me-As systems Cu-As, Fe-As; N-containing systems Al-Fe-N, Si-Al-O-N. For use in alloy design and engineering.

Salt Databases

(FACT) - pure salts and solutions (72 phases) formed among various combinations of the 20 cations Li-Na-K-Rb-Cs-Mg-Ca-Sr-Ba-NH4-Mn-Al-Fe(II)-Fe(III)-Co-Ni-Pb-La-Ce-Nd and 8 anions F-Cl-Br-I-NO3-OH-CO3-SO4 as well as dilute solutions of O2- and OH-.


Miscellaneaous Databases

(CompuTherm) - lead-free solder with Ag-Bi-Cu-In-Pb-Sb-Sn-Zn.





(NPL) - semiconductor database for condensed phases and gaseous species for the system Al, As, Ga, In, P, Sb.


(Thermo-Calc & China University of Science and Technology, Beijing) - semiconductor database containing Al, As, Ga, In, P, Sb, (Pb-Sn-C-H).

Nuclear Databases

(Thermodata) –for nuclear applications incorporating plutonium with O-Pu-U-Zr-Fe-Ba-La-Sr-Ru + Ar-H.



Aqueous Databases

(NPL) – at room temperature and for dilute solutions of over 450 aqueous species, including ionic and neutral complexes: elements, oxides, hydroxides, halides, sulphates, sulphites, nitrates, nitrites, phosphates and many more.





(MTDATA) - implementation of the ChemVal Aqueous Database which was developed during a European Union project. The database contains data valid only at room temperature and for dilute solutions of 1356 aqueous species for nuclear environmental modeling.


(Oli Systems) – for 79 inorganic elements (including actinides, heavy and precious metals) and their associated aqueous species and is applicable in the following ranges: temperature, -50 to 300 °C; pressure, 0 to 1500 bar; ionic strength, 0 to 30 molal. It also contains data for the non-ideal gas phase and for many pure solid precipitates. Oli Systems also has other databases: CORROSION for corrosion studiers; GEOCHEM for minerals; LOWTEMP for low temp data of minerals at less than 0 °C.