Final Magnetic Moment0.585 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.290 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.004 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. |
Density1.90 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVS2 |
Band Gap0.000 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
WS2 (mp-224) | <1 0 0> | <0 1 0> | 0.000 | 181.7 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 0.000 | 8.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 0.000 | 8.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 0.000 | 273.4 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 0.001 | 290.7 |
Al (mp-134) | <1 0 0> | <1 0 1> | 0.001 | 147.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 0.001 | 147.1 |
ZrO2 (mp-2858) | <1 0 -1> | <1 -1 0> | 0.002 | 251.7 |
WS2 (mp-224) | <1 0 1> | <0 1 0> | 0.002 | 181.7 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 0> | 0.003 | 181.7 |
ZrO2 (mp-2858) | <0 0 1> | <1 -1 1> | 0.003 | 189.8 |
LiAlO2 (mp-3427) | <0 0 1> | <1 -1 1> | 0.005 | 189.8 |
MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 0.005 | 114.6 |
WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 0.006 | 114.6 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.006 | 254.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 0.006 | 220.5 |
MoS2 (mp-1434) | <1 0 0> | <1 1 -1> | 0.007 | 269.8 |
TbScO3 (mp-31119) | <1 0 0> | <0 1 0> | 0.008 | 181.7 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 0.009 | 61.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 0.010 | 8.8 |
NaCl (mp-22862) | <1 1 1> | <0 0 1> | 0.010 | 167.6 |
ZnO (mp-2133) | <1 1 1> | <0 1 1> | 0.012 | 185.8 |
BN (mp-984) | <1 0 1> | <0 1 0> | 0.013 | 181.7 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.014 | 182.2 |
Mg (mp-153) | <1 0 0> | <1 1 -1> | 0.017 | 115.6 |
WS2 (mp-224) | <1 1 1> | <0 0 1> | 0.022 | 79.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 0.023 | 61.7 |
LiAlO2 (mp-3427) | <1 0 1> | <1 1 0> | 0.025 | 256.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 0.027 | 114.6 |
Ge(Bi3O5)4 (mp-23352) | <1 1 1> | <0 0 1> | 0.031 | 185.2 |
MgAl2O4 (mp-3536) | <1 1 1> | <0 0 1> | 0.034 | 114.6 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 0> | 0.035 | 181.7 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 0.035 | 291.5 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 0.037 | 158.7 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 0.039 | 114.6 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 0.047 | 256.7 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 0.055 | 105.8 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 0.057 | 61.7 |
CdWO4 (mp-19387) | <1 0 1> | <1 0 -1> | 0.058 | 267.3 |
GaN (mp-804) | <1 0 0> | <1 1 -1> | 0.060 | 115.6 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.060 | 141.1 |
ZrO2 (mp-2858) | <1 1 -1> | <0 1 -1> | 0.067 | 225.8 |
NaCl (mp-22862) | <1 1 0> | <0 1 0> | 0.069 | 181.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 -1> | 0.069 | 269.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.070 | 308.7 |
TeO2 (mp-2125) | <1 1 0> | <1 1 -1> | 0.070 | 192.7 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 0.071 | 158.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 0.078 | 167.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.079 | 308.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.079 | 52.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
1 | 1 | 0 | -0 | 0 | -0 |
1 | 77 | 9 | -1 | -1 | -7 |
0 | 9 | 78 | 0 | -0 | -1 |
-0 | -1 | 0 | 35 | -2 | 1 |
0 | -1 | -0 | -2 | -0 | -0 |
-0 | -7 | -1 | 1 | -0 | 1 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
1182.4 | 18.8 | -3.8 | -3.3 | -72.9 | 295.5 |
18.8 | -60.6 | -4.8 | 42.9 | 605.9 | -872.2 |
-3.8 | -4.8 | 12.9 | 2.1 | 34.9 | -39.7 |
-3.3 | 42.9 | 2.1 | -13.1 | -676.2 | 563.9 |
-72.9 | 605.9 | 34.9 | -676.2 | -11117.9 | 8280.9 |
295.5 | -872.2 | -39.7 | 563.9 | 8280.9 | -10497.4 |
Shear Modulus GV17 GPa |
Bulk Modulus KV20 GPa |
Shear Modulus GR-0 GPa |
Bulk Modulus KR1 GPa |
Shear Modulus GVRH8 GPa |
Bulk Modulus KVRH10 GPa |
Elastic Anisotropy-319.57 |
Poisson's Ratio0.18 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li(TiSe2)3 (mp-8132) | 0.4779 | 0.000 | 3 |
ZrTiSe4 (mp-570062) | 0.4867 | 0.022 | 3 |
Li2UBr6 (mp-531472) | 0.4747 | 0.000 | 3 |
Na2ZrN2 (mp-1029316) | 0.4746 | 0.045 | 3 |
Na2HfN2 (mp-1029309) | 0.4614 | 0.040 | 3 |
CaNiWO6 (mvc-14986) | 0.6919 | 0.303 | 4 |
LiV2OF5 (mp-765048) | 0.7263 | 0.176 | 4 |
Li2NbOF5 (mp-755505) | 0.7199 | 0.008 | 4 |
SrLa6OsI12 (mp-567419) | 0.7110 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.6594 | 0.000 | 4 |
TiBr2 (mp-27785) | 0.2963 | 0.059 | 2 |
CrS2 (mp-28910) | 0.3393 | 0.032 | 2 |
VS2 (mp-557523) | 0.0977 | 0.004 | 2 |
CrSe2 (mp-1061769) | 0.2417 | 0.001 | 2 |
VS2 (mp-850013) | 0.2858 | 0.004 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv S |
Final Energy/Atom-6.6328 eV |
Corrected Energy-21.2253 eV
-21.2253 eV = -19.8983 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)
|
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)