A collection of tools for estimating physical properties based on chemical composition.
The "electronegativity of a compound" computed with compound_electroneg is the rescaled geometric mean of electronegativity used in Nethercot's recipe for estimating the photoelectric threshold:1
ΦAB = 2.86(χAχB)1/2 + Eg/2.
In other words, the computed group 2.86(χAχB)1/2 is the mid-gap energy. The valence band maximum/conduction band minimum positions can be estimated by subtracting/adding half of the band gap Eg. This is an extension Mulliken's electronegativity scale in which χA = (IA + EA)/2 (where I and E are respectively the ionisation potential and electron affinity.)2
smact.properties
Nethercot, A. H., Prediction of Fermi energies and photoelectric thresholds based on electronegativity concepts Phys. Rev. Lett. 33, 1088–1091 (1974). http://dx.doi.org/10.1103/PhysRevLett.33.1088↩
Mulliken, R. S., A new electroaffinity scale; together with data on valence states and on valence ionization potentials and electron affinities J. Chem. Phys. 2, 782 (1934). http://dx.doi.org/10.1063/1.1749394↩