The Journal of Physical Chemistry Letters Addition/Correction
Table 3 Continued
2 H-MX2 ΔH ΔHhull
a δHhull ΔHexpt. ref 1 ΔH2H/1T P(|Δ G| ≤ 0.5)
CoS2 −0.33 −0.48 0.15 −0.51 no 0.01 0.90
ScSe2 −1.30 −1.25* −0.05 NA no −0.01 0.60
PdSe2 −0.02 −0.33 0.31 NA yes 0.22 0.57
VS2 −1.16 −1.14 −0.02 NA no −0.02 0.52
CrO2 −1.99 −2.15 0.16 −2.01 no 0.03 0.47
ScO2 −2.74 −3.17* 0.43 NA no 0.05 0.40
HfS2 −1.62 −1.80 0.18 NA yes 0.22 0.26
FeS2 −0.54 −0.73 0.19 −0.59 no 0.05 0.06
1 T-MX2 ΔH ΔHhull
a δHhull ΔHexpt. ref 1 ΔH1T/2H P(|ΔG| ≤ 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
aThe symbol * in superscript corresponds to the situation where no bulk structure with the compound composition lies on the convex hull
according to the database. In that case, ΔHhull is calculated as a linear combination of several structures.
■ REFERENCES
(1) Lebègue, S.; Björkman, T.; Klintenberg, M.; Nieminen, R. M.;
Eriksson, O. Two-Dimensional Materials from Data Filtering and
Ab Initio Calculations. Phys. Rev. X 2013, 3, 031002.
DOI: 10.1021/acs.jpclett.5b01299
J. Phys. Chem. Lett. 2015, 6, 2669−2670
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