Final Magnetic Moment0.089 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-0.584 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.83 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiH2 |
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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationTI*
|
SubclassificationSEBR†
|
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.
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substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | -0.125 | 156.7 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 0> | -0.114 | 117.5 |
ZnO (mp-2133) | <0 0 1> | <1 0 0> | -0.107 | 195.9 |
BN (mp-984) | <0 0 1> | <1 0 0> | -0.106 | 97.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | -0.106 | 117.5 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | -0.077 | 332.4 |
YAlO3 (mp-3792) | <1 1 1> | <1 1 0> | -0.063 | 249.3 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | -0.056 | 195.9 |
MoS2 (mp-1434) | <1 1 0> | <1 1 1> | -0.055 | 237.5 |
SrTiO3 (mp-4651) | <1 1 0> | <1 1 0> | -0.053 | 249.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | -0.047 | 254.6 |
ZnTe (mp-2176) | <1 1 1> | <1 0 0> | -0.046 | 195.9 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | -0.045 | 293.8 |
Ni (mp-23) | <1 1 0> | <1 0 0> | -0.043 | 156.7 |
LiAlO2 (mp-3427) | <1 0 0> | <1 1 0> | -0.038 | 166.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | -0.036 | 110.8 |
BN (mp-984) | <1 1 1> | <1 0 0> | -0.028 | 137.1 |
C (mp-66) | <1 1 1> | <1 1 0> | -0.025 | 110.8 |
CaCO3 (mp-3953) | <0 0 1> | <1 1 0> | -0.025 | 110.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | -0.025 | 372.1 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 1 1> | -0.022 | 135.7 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | -0.021 | 193.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | -0.020 | 249.3 |
MgF2 (mp-1249) | <1 1 1> | <1 1 1> | -0.019 | 271.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | -0.014 | 137.1 |
C (mp-48) | <0 0 1> | <1 0 0> | -0.014 | 195.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -0.013 | 215.4 |
C (mp-48) | <1 1 0> | <1 1 0> | -0.013 | 166.2 |
C (mp-48) | <1 0 0> | <1 1 0> | -0.010 | 249.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | -0.008 | 137.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | -0.004 | 221.6 |
TbScO3 (mp-31119) | <1 1 0> | <1 0 0> | -0.001 | 254.6 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.000 | 176.3 |
AlN (mp-661) | <0 0 1> | <1 1 1> | 0.000 | 33.9 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.000 | 156.7 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.000 | 221.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.001 | 176.3 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.001 | 249.3 |
WS2 (mp-224) | <1 1 1> | <1 1 1> | 0.001 | 237.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.001 | 55.4 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.002 | 304.7 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 0> | 0.002 | 277.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.002 | 176.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.002 | 249.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 1> | 0.003 | 169.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 0.003 | 97.9 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.003 | 101.8 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.004 | 304.7 |
WSe2 (mp-1821) | <0 0 1> | <1 1 0> | 0.006 | 193.9 |
MoSe2 (mp-1634) | <0 0 1> | <1 1 0> | 0.006 | 193.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
97 | 162 | 162 | 0 | 0 | 0 |
162 | 97 | 162 | 0 | 0 | 0 |
162 | 162 | 97 | 0 | 0 | 0 |
0 | 0 | 0 | -6 | 0 | 0 |
0 | 0 | 0 | 0 | -6 | 0 |
0 | 0 | 0 | 0 | 0 | -6 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-9.4 | 5.9 | 5.9 | 0 | 0 | 0 |
5.9 | -9.4 | 5.9 | 0 | 0 | 0 |
5.9 | 5.9 | -9.4 | 0 | 0 | 0 |
0 | 0 | 0 | -179.1 | 0 | 0 |
0 | 0 | 0 | 0 | -179.1 | 0 |
0 | 0 | 0 | 0 | 0 | -179.1 |
Shear Modulus GV-16 GPa |
Bulk Modulus KV141 GPa |
Shear Modulus GR-8 GPa |
Bulk Modulus KR141 GPa |
Shear Modulus GVRH-12 GPa |
Bulk Modulus KVRH141 GPa |
Elastic Anisotropy4.86 |
Poisson's Ratio0.55 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
LiZnN (mp-7575) | 0.0000 | 0.000 | 3 |
TiCoSn (mp-20453) | 0.0000 | 0.693 | 3 |
TmNiSb (mp-4025) | 0.0000 | 0.000 | 3 |
HoNiSb (mp-4174) | 0.0000 | 0.000 | 3 |
LiAlSi (mp-3161) | 0.0000 | 0.000 | 3 |
NbH2 (mp-24154) | 0.0000 | 0.000 | 2 |
Ga2Au (mp-2776) | 0.0000 | 0.000 | 2 |
GdH2 (mp-24092) | 0.0000 | 0.000 | 2 |
Si2Ni (mp-2291) | 0.0000 | 0.000 | 2 |
LuH2 (mp-24288) | 0.0000 | 0.000 | 2 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv H |
Final Energy/Atom-5.3752 eV |
Corrected Energy-16.1256 eV
-16.1256 eV = -16.1256 eV (uncorrected energy)
|
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)