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-1.082 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.096 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. |
Density5.69 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMoS2 + Mo |
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 MauguinP21/m [11] |
Hall-P 2yb |
Point Group2/m |
Crystal Systemmonoclinic |
Topological ClassificationTI*
|
SubclassificationNLC†
|
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
C (mp-48) | <0 0 1> | <0 0 1> | 0.009 | 79.3 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 0.010 | 99.1 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 0.013 | 99.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 0.022 | 83.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 0.026 | 263.8 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.030 | 251.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 0.036 | 213.1 |
Ga2O3 (mp-886) | <1 1 -1> | <1 0 -1> | 0.040 | 243.5 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | 0.049 | 279.3 |
LiAlO2 (mp-3427) | <1 0 1> | <0 0 1> | 0.052 | 257.7 |
WS2 (mp-224) | <1 0 0> | <1 0 -1> | 0.063 | 91.3 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 0.072 | 138.8 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 0.075 | 277.5 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 0.076 | 218.0 |
MgF2 (mp-1249) | <1 0 1> | <1 0 -1> | 0.082 | 213.1 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 0.084 | 296.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.091 | 138.8 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.096 | 223.5 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.099 | 83.8 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 1> | 0.101 | 257.7 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 -1> | 0.108 | 304.4 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.119 | 99.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 0.123 | 237.9 |
WSe2 (mp-1821) | <1 0 1> | <1 0 -1> | 0.124 | 152.2 |
ZnO (mp-2133) | <1 1 1> | <0 1 0> | 0.128 | 156.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 0.129 | 37.7 |
CdWO4 (mp-19387) | <0 1 1> | <1 0 0> | 0.134 | 279.3 |
CeO2 (mp-20194) | <1 0 0> | <0 1 0> | 0.136 | 209.0 |
Si (mp-149) | <1 0 0> | <0 1 0> | 0.138 | 209.0 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 0.139 | 237.0 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 0.147 | 257.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 0.153 | 152.2 |
CdTe (mp-406) | <1 1 1> | <1 0 -1> | 0.154 | 152.2 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 0.154 | 296.3 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.155 | 198.2 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 0.156 | 121.7 |
InSb (mp-20012) | <1 1 1> | <1 0 -1> | 0.158 | 152.2 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 0.161 | 37.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 0.169 | 335.2 |
MgO (mp-1265) | <1 0 0> | <1 0 -1> | 0.170 | 91.3 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 -1> | 0.173 | 241.9 |
GdScO3 (mp-5690) | <0 1 0> | <0 1 1> | 0.186 | 223.6 |
LiGaO2 (mp-5854) | <1 0 1> | <0 1 0> | 0.192 | 313.5 |
SrTiO3 (mp-4651) | <1 0 0> | <0 0 1> | 0.197 | 178.4 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.201 | 113.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 0.203 | 111.7 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 -1> | 0.212 | 273.9 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.220 | 113.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.231 | 138.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 -1> | 0.233 | 152.2 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
167 | 71 | 65 | 0 | -16 | 0 |
71 | 229 | 46 | 0 | -14 | 0 |
65 | 46 | 157 | 0 | -11 | 0 |
0 | 0 | 0 | 61 | 0 | -20 |
-16 | -14 | -11 | 0 | 68 | 0 |
0 | 0 | 0 | -20 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
7.9 | -1.9 | -2.6 | 0 | 1 | 0 |
-1.9 | 5.1 | -0.7 | 0 | 0.5 | 0 |
-2.6 | -0.7 | 7.7 | 0 | 0.5 | 0 |
0 | 0 | 0 | 18.3 | 0 | 5.7 |
1 | 0.5 | 0.5 | 0 | 15 | 0 |
0 | 0 | 0 | 5.7 | 0 | 17.2 |
Shear Modulus GV64 GPa |
Bulk Modulus KV102 GPa |
Shear Modulus GR59 GPa |
Bulk Modulus KR97 GPa |
Shear Modulus GVRH61 GPa |
Bulk Modulus KVRH99 GPa |
Elastic Anisotropy0.46 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe2NiSe4 (mp-686717) | 0.7033 | 0.101 | 3 |
Ti(CrS2)2 (mp-676144) | 0.7013 | 0.464 | 3 |
Y3RuI3 (mp-28747) | 0.6629 | 0.000 | 3 |
Tl4SnSe3 (mp-531170) | 0.7262 | 0.000 | 3 |
V(FeSe2)2 (mp-1078113) | 0.7130 | 0.080 | 3 |
RbHfAgTe3 (mp-9780) | 0.5258 | 0.000 | 4 |
Gd2Cl3 (mp-656152) | 0.6536 | 0.010 | 2 |
Tc2As3 (mp-8886) | 0.7011 | 0.000 | 2 |
Ta2Se3 (mp-9983) | 0.4036 | 0.009 | 2 |
Nb2Se3 (mp-2330) | 0.3542 | 0.017 | 2 |
Gd2Cl3 (mp-1078829) | 0.6494 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mo_pv S |
Final Energy/Atom-7.5042 eV |
Corrected Energy-79.0225 eV
-79.0225 eV = -75.0417 eV (uncorrected energy) - 3.9808 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)