41
Table 4.4: Similar table as Table 4.3 for the 1T candidates. NA in the seventh
column indicates that due to massive reconstructions the compound is
discarded from the 2H class. All the energies are in eV/atom.
1T-MX2 H Hhull Hhull HExpt. Ref. 74 H1T/2H P(|G| 0.5
ScSe2 -1.34 -1.25 -0.09 NA No 0.01 1.00
RhS2 -0.32 -0.48 0.16 NA No -0.07 1.00
IrS2 -0.30 -0.48 0.18 -0.46 No -0.22 1.00
PbSe2 0.04 -0.31 0.35 NA No -0.22 1.00
MoO2 -1.79 -1.95 0.16 -2.04 No 0.31 1.00
PbS2 0.03 -0.32 0.35 NA No -0.28 0.99
CoS2 -0.34 -0.48 0.14 -0.51 No -0.01 0.98
PdO2 -0.48 -0.41 -0.07 NA No NA 0.93
MnO2 -2.00 -1.98 -0.02 -1.80 No -0.43 0.90
WO2 -1.61 -1.89 0.28 NA No 0.24 0.88
CrS2 -0.77 -0.71 -0.06 NA Yes 0.12 0.87
MoS2 -0.66 -0.93 0.27 -0.95 Yes 0.28 0.87
RuO2 -0.71 -0.94 0.23 -1.05 No -0.20 0.86
IrO2 -0.70 -0.94 0.24 -0.86 No NA 0.85
OsO2 -0.23 -1.10 0.87 -1.02 No NA 0.76
NiO2 -1.01 -0.79 -0.22 NA No NA 0.70
TiO2 -3.10 -3.29 0.19 -3.26 No -1.11 0.54
WS2 -0.59 -0.78 0.19 -0.90 Yes 0.18 0.52
PtO2 -0.61 -0.62 0.01 NA No NA 0.50
GeSe2 -0.27 -0.34 0.07 -0.39 No NA 0.47
TaTe2 -0.32 -0.45 0.13 NA Yes 0.00 0.34
VO2 -2.47 -2.63 0.16 -2.48 No -0.10 0.32
VTe2 -0.40 -0.45 0.05 NA Yes 0.00 0.30
NbS2 -1.18 -1.20 0.02 NA Yes 0.04 0.30
FeSe2 -0.48 -0.56 0.08 NA No -0.05 0.26
FeS2 -0.61 -0.73 0.12 -0.59 No -0.06 0.21
FeTe2 -0.11 -0.20 0.09 -0.25 No -0.02 0.20
CrSe2 -0.63 -0.46 0.17 NA Yes 0.02 0.18
SnO2 -1.33 -2.10 0.77 -1.99 No NA 0.18
GeS2 -0.42 -0.55 0.13 -0.42 No NA 0.17