Final Magnetic Moment0.001 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-1.566 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.019 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. |
Density3.66 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiS2 + NbS2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|---|
Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 0.002 | 72.2 |
SiC (mp-11714) | <1 0 0> | <1 0 -1> | 0.009 | 124.6 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 0.009 | 72.2 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.009 | 216.6 |
Ag (mp-124) | <1 1 1> | <1 0 0> | 0.011 | 59.7 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 -1> | 0.011 | 249.9 |
LiAlO2 (mp-3427) | <1 0 1> | <0 1 0> | 0.012 | 216.6 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.013 | 216.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 0.014 | 119.5 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 0.015 | 173.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 1> | 0.017 | 288.4 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.018 | 216.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.019 | 139.4 |
Au (mp-81) | <1 1 0> | <0 1 0> | 0.020 | 72.2 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 0.021 | 230.7 |
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.023 | 276.9 |
C (mp-48) | <1 0 1> | <1 1 1> | 0.023 | 277.2 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.033 | 159.3 |
TeO2 (mp-2125) | <0 1 1> | <1 0 1> | 0.039 | 230.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.039 | 139.4 |
Au (mp-81) | <1 1 1> | <1 0 0> | 0.045 | 59.7 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.046 | 216.6 |
CaCO3 (mp-3953) | <1 0 0> | <1 0 1> | 0.048 | 173.0 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.048 | 276.9 |
GaTe (mp-542812) | <1 0 1> | <0 1 0> | 0.049 | 288.7 |
TeO2 (mp-2125) | <0 1 0> | <1 0 -1> | 0.050 | 207.7 |
Mg (mp-153) | <1 0 1> | <1 0 -1> | 0.053 | 166.2 |
NaCl (mp-22862) | <1 0 0> | <0 1 1> | 0.055 | 257.0 |
ZrO2 (mp-2858) | <1 0 1> | <0 1 0> | 0.057 | 216.6 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.060 | 278.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 0.062 | 216.6 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.062 | 159.3 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 0.062 | 288.4 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 0.063 | 216.6 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.064 | 216.6 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.066 | 159.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 -1> | 0.066 | 207.7 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.066 | 159.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 0.067 | 199.1 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.068 | 159.3 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | 0.068 | 139.4 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 0.071 | 249.3 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.072 | 216.6 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 0.101 | 288.4 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 0.115 | 230.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 1> | 0.118 | 230.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 0.121 | 83.1 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 0.133 | 124.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.135 | 138.4 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.136 | 139.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
4 | 0 | 2 | 0 | -1 | 0 |
0 | 135 | 27 | 0 | -1 | 0 |
2 | 27 | 134 | 0 | 0 | 0 |
0 | 0 | 0 | 52 | 0 | 0 |
-1 | -1 | 0 | 0 | 0 | 0 |
0 | 0 | 0 | 0 | 0 | 2 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
493.3 | 14.6 | -10.9 | 0 | 1366.1 | 0 |
14.6 | 8.5 | -2 | 0 | 77.5 | 0 |
-10.9 | -2 | 8 | 0 | -42.9 | 0 |
0 | 0 | 0 | 19.2 | 0 | -4.8 |
1366.1 | 77.5 | -42.9 | 0 | 7369.6 | 0 |
0 | 0 | 0 | -4.8 | 0 | 625.1 |
Shear Modulus GV27 GPa |
Bulk Modulus KV37 GPa |
Shear Modulus GR1 GPa |
Bulk Modulus KR2 GPa |
Shear Modulus GVRH14 GPa |
Bulk Modulus KVRH19 GPa |
Elastic Anisotropy248.83 |
Poisson's Ratio0.21 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
NbIrS4 (mp-33670) | 0.2723 | 0.103 | 3 |
Nb9IrSe20 (mp-675290) | 0.2672 | 0.043 | 3 |
ZrTiTe4 (mp-8677) | 0.1675 | 0.012 | 3 |
ZrTiSe4 (mp-570062) | 0.1624 | 0.022 | 3 |
Li2UI6 (mp-570813) | 0.2413 | 0.000 | 3 |
CaNiWO6 (mvc-14986) | 0.7381 | 0.303 | 4 |
LiV2OF5 (mp-765048) | 0.7165 | 0.176 | 4 |
Ta2CrNO5 (mp-782717) | 0.7378 | 0.068 | 4 |
SrLa6OsI12 (mp-567419) | 0.6139 | 0.000 | 4 |
NaLa6OsI12 (mp-569905) | 0.5043 | 0.000 | 4 |
Tl2O (mp-551470) | 0.1709 | 0.004 | 2 |
SiTe2 (mp-2755) | 0.1422 | 0.044 | 2 |
HfSe2 (mp-985831) | 0.1836 | 0.000 | 2 |
TiSe2 (mp-2194) | 0.1309 | 0.000 | 2 |
ZrSe2 (mp-2076) | 0.1676 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv Nb_pv S |
Final Energy/Atom-6.8812 eV |
Corrected Energy-43.9412 eV
-43.9412 eV = -41.2874 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)
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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)