Found 1368 rows out of 1368, showing rows 1-25

Short chemical formula Space group: I-4, I4-2m, P31, Ama2, P1n1, Pmn21 Indirect band gap (GLLB-SC) [eV] Direct band gap (GLLB-SC) [eV] Energy per atom [meV] Uncertainty of the total energy [meV]
Cu2BaGeS4 P1n1 2.260 2.360 47.264 12.520
Cu2BaGeSe4 P1n1 1.250 1.420 53.822 12.659
Cu2BaHfS4 P1n1 2.630 3.030 66.792 28.823
Cu2BaHfSe4 P1n1 1.930 2.360 120.618 23.304
Cu2BaSiS4 P1n1 3.000 3.220 45.265 12.430
Cu2BaSiSe4 P1n1 1.910 2.200 51.226 13.003
Cu2BaSnS4 P1n1 1.560 1.660 51.095 13.710
Cu2BaSnSe4 P1n1 0.900 1.000 55.631 14.201
Cu2BaTiS4 P1n1 1.890 2.040 103.347 27.459
Cu2BaTiSe4 P1n1 1.480 1.650 130.977 26.887
Cu2BaZrS4 P1n1 2.500 2.710 66.731 10.745
Cu2BaZrSe4 P1n1 1.310 1.740 119.787 16.461
Cu2BeGeS4 P1n1 1.620 1.720 24.052 7.472
Cu2BeGeSe4 P1n1 0.650 0.680 26.294 7.066
Cu2BeHfS4 P1n1 2.830 2.940 12.149 9.081
Cu2BeHfSe4 P1n1 3.180 3.180 0.000 0.000
Cu2BeSiS4 P1n1 3.180 3.440 25.360 7.852
Cu2BeSiSe4 P1n1 2.020 2.030 26.193 7.517
Cu2BeSnS4 P1n1 1.250 1.250 14.959 7.023
Cu2BeSnSe4 P1n1 0.500 0.500 17.726 7.014
Cu2BeTiS4 P1n1 1.970 1.990 17.212 7.530
Cu2BeTiSe4 P1n1 1.660 1.690 15.226 7.421
Cu2BeZrS4 P1n1 2.800 2.800 0.158 0.174
Cu2BeZrSe4 P1n1 2.720 2.720 0.058 0.044
Cu2CaGeS4 P1n1 2.730 2.730 0.000 0.000
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