Table 1 Ab initio calculations for 20 semiconductors from G3.
From: Unsupervised discovery of thin-film photovoltaic materials from unlabeled data
Compound | Space group | Lattice constant (Å) | Lattice angle (°) | Volume (Å3) | Eg (eV) |
|---|---|---|---|---|---|
Ag2BaTiS4 | I222 | a = 6.50, b = 7.46, c = 8.28 | α = β = γ = 90 | 395.75 | D1.42 |
Ag2BaTiSe4 | I222 | a = 6.77, b = 7.74, c = 8.54 | α = β = γ = 90 | 447.37 | D1.18 |
Ag2BaCrS4 | I222 | a = 6.54, b = 7.18, c = 8.16 | α = β = γ = 90 | 383.74 | I0.70 |
Ag2BaZrS4 | I222 | a = 6.59, b = 7.49, c = 8.41 | α = β = γ = 90 | 415.37 | I1.93 |
Ag2BaZrSe4 | I222 | a = 6.83, b = 7.86, c = 8.70 | α = β = γ = 90 | 466.91 | I1.60 |
Ag2BaHfS4 | I222 | a = 6.58, b = 7.49, c = 8.40 | α = β = γ = 90 | 414.09 | D2.13 |
Ag2BaHfSe4 | I222 | a = 6.82, b = 7.89, c = 8.67 | α = β = γ = 90 | 466.67 | D1.76 |
Ag2BaSiSe4 | I222 | a = 7.02, b = 7.44, c = 8.36 | α = β = γ = 90 | 436.22 | D1.33 |
Cu2BaTiS4 | P31 | a = b = 6.29, c = 15.73 | α = β = 90, γ = 120 | 538.00 | I2.27 |
Cu2BaTiSe4 | P31 | a = b = 6.58, c = 16.48 | α = β = 90, γ = 120 | 619.00 | I2.02 |
Cu2BaCrS4 | P31 | a = b = 6.21, c = 15.32 | α = β = 90, γ = 120 | 511.18 | I2.24 |
Cu2BaCrSe4 | P31 | a = b = 6.49, c = 16.17 | α = β = 90, γ = 120 | 590.19 | I2.30 |
Cu2BaMnS4 | P31 | a = b = 6.18, c = 15.29 | α = β = 90, γ = 120 | 505.29 | I2.09 |
Cu2BaMnSe4 | P31 | a = b = 6.48, c = 15.99 | α = β = 90, γ = 120 | 580.86 | I0.87 |
Cu2BaZrS4 | P31 | a = b = 6.39, c = 16.00 | α = β = 90, γ = 120 | 565.61 | I2.69 |
Cu2BaZrSe4 | P31 | a = b = 6.67, c = 16.83 | α = β = 90, γ = 120 | 648.93 | I2.40 |
Cu2BaCoS4 | P31 | a = b = 6.21, c = 15.00 | α = β = 90, γ = 120 | 500.60 | I2.54 |
Cu2BaHfS4 | P31 | a = b = 6.36, c = 16.09 | α = β = 90, γ = 120 | 563.16 | I3.01 |
Cu2BaHfSe4 | P31 | a = b = 6.67, c = 16.82 | α = β = 90, γ = 120 | 647.77 | I2.73 |
Cu2BaSiS4 | P31 | a = b = 6.20, c = 15.46 | α = β = 90, γ = 120 | 515.16 | I3.19 |
