Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.102 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.034 eVThe energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures. |
Density5.07 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWS2 + MoWSe4 + MoS2 |
Band Gap1.162 eVIn general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic. |
Hermann MauguinP3m1 [156] |
HallP 3 2" |
Point Group3m |
Crystal Systemtrigonal |
Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 314.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 107.7 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 107.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 117.2 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 152.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 9.0 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 53.9 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 234.5 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 170.6 |
BN (mp-984) | <1 1 1> | <0 0 1> | 305.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 62.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 107.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 170.6 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 143.7 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 287.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 134.7 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 116.7 |
CdWO4 (mp-19387) | <1 1 0> | <0 0 1> | 287.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 116.7 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 161.6 |
SrTiO3 (mp-4651) | <0 0 1> | <0 0 1> | 215.5 |
BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 134.7 |
Ge (mp-32) | <1 1 1> | <0 0 1> | 170.6 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 314.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 206.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 278.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.5 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 170.6 |
Mg (mp-153) | <1 1 1> | <0 0 1> | 152.6 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 161.6 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 117.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.5 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 116.7 |
Fe2O3 (mp-24972) | <0 0 1> | <0 0 1> | 278.3 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 116.7 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 314.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 179.6 |
CaF2 (mp-2741) | <1 1 0> | <0 0 1> | 215.5 |
InP (mp-20351) | <1 1 0> | <0 0 1> | 251.4 |
NdGaO3 (mp-3196) | <1 0 0> | <0 0 1> | 215.5 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 215.5 |
MgF2 (mp-1249) | <0 0 1> | <0 0 1> | 350.2 |
GaSb (mp-1156) | <1 0 0> | <0 0 1> | 314.3 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 179.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 278.3 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 62.9 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 53.9 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 314.3 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 9.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
138 | 31 | 1 | 0 | 0 | 0 |
31 | 138 | 1 | -0 | 0 | 0 |
1 | 1 | 1 | 0 | 0 | 0 |
0 | -0 | 0 | 1 | 0 | 0 |
0 | 0 | 0 | 0 | 1 | 0 |
0 | 0 | 0 | 0 | 0 | 54 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.6 | -1.7 | -5.1 | -0.3 | 0 | 0 |
-1.7 | 7.6 | -5.1 | 0.3 | 0 | 0 |
-5.1 | -5.1 | 745 | 0 | 0 | 0 |
-0.3 | 0.3 | 0 | 1637.2 | 0 | 0 |
0 | 0 | 0 | 0 | 1637.2 | -0.6 |
0 | 0 | 0 | 0 | -0.6 | 18.6 |
Shear Modulus GV27 GPa |
Bulk Modulus KV38 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH20 GPa |
Elastic Anisotropy140.33 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
W2SeS3 (mp-1028487) | 0.0558 | 0.011 | 3 |
Mo3(SeS2)2 (mp-1025925) | 0.0395 | 0.013 | 3 |
W3(SeS2)2 (mp-1025584) | 0.0342 | 0.014 | 3 |
W3(SeS2)2 (mp-1025577) | 0.0530 | 0.013 | 3 |
Mo2SeS3 (mp-1027608) | 0.0152 | 0.011 | 3 |
MoWSeS3 (mp-1027391) | 0.0119 | 0.034 | 4 |
MoWSeS3 (mp-1027292) | 0.0126 | 0.034 | 4 |
MoWSeS3 (mp-1027594) | 0.0181 | 0.051 | 4 |
Mo3W(SeS3)2 (mp-1027537) | 0.0180 | 0.034 | 4 |
Mo3W(SeS3)2 (mp-1027472) | 0.0133 | 0.033 | 4 |
Te2Mo (mp-1030319) | 0.1447 | 0.000 | 2 |
WS2 (mp-1028441) | 0.1451 | 0.001 | 2 |
Te2Mo (mp-1025576) | 0.1435 | 0.000 | 2 |
WS2 (mp-1025571) | 0.1484 | 0.001 | 2 |
Te2Mo (mp-1023938) | 0.1468 | 0.001 | 2 |
Te4Mo3W(SeS)2 (mp-1030576) | 0.1978 | 0.082 | 5 |
Te4Mo3W(SeS)2 (mp-1030338) | 0.1933 | 0.097 | 5 |
Te2MoWSeS (mp-1030176) | 0.1926 | 0.083 | 5 |
Te2MoWSeS (mp-1029947) | 0.1999 | 0.121 | 5 |
Te2MoWSeS (mp-1029121) | 0.1986 | 0.084 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv W_pv Se S |
Final Energy/Atom-7.5650 eV |
Corrected Energy-94.7414 eV
Uncorrected energy = -90.7794 eV
Composition-based energy adjustment (-0.503 eV/atom x 6.0 atoms) = -3.0180 eV
Composition-based energy adjustment (-0.472 eV/atom x 2.0 atoms) = -0.9440 eV
Corrected energy = -94.7414 eV
|
Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)