Final Magnetic Moment0.008 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 / Atom0.112 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.112 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. |
Density4.62 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTi |
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 MauguinIm3m [229] |
Hall-I 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
Topological ClassificationSM*
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SubclassificationESFD†
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Crossing TypePoint
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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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
CdWO4 (mp-19387) | <1 0 1> | <1 0 0> | -0.322 | 222.0 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | -0.237 | 126.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | -0.224 | 296.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | -0.212 | 52.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | -0.212 | 52.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | -0.207 | 52.9 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | -0.201 | 63.4 |
MoS2 (mp-1434) | <1 0 1> | <1 0 0> | -0.184 | 137.4 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | -0.182 | 222.0 |
Al2O3 (mp-1143) | <0 0 1> | <1 0 0> | -0.171 | 158.6 |
MoSe2 (mp-1634) | <1 0 1> | <1 1 0> | -0.123 | 104.7 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | -0.108 | 52.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | -0.087 | 232.6 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | -0.062 | 285.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | -0.060 | 52.9 |
Mg (mp-153) | <1 0 0> | <1 0 0> | -0.058 | 84.6 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | -0.057 | 137.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | -0.048 | 222.0 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | -0.048 | 328.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | -0.042 | 285.5 |
GaN (mp-804) | <1 0 0> | <1 0 0> | -0.040 | 84.6 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | -0.034 | 105.7 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | -0.031 | 222.0 |
Fe2O3 (mp-24972) | <1 0 0> | <1 1 0> | -0.020 | 284.1 |
GaN (mp-804) | <1 1 1> | <1 0 0> | -0.017 | 274.9 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | -0.014 | 264.3 |
C (mp-66) | <1 1 1> | <1 0 0> | -0.008 | 264.3 |
SiC (mp-11714) | <1 0 1> | <1 0 0> | -0.001 | 264.3 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.000 | 164.5 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 0.001 | 137.4 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.003 | 164.5 |
Ge(Bi3O5)4 (mp-23352) | <1 0 0> | <1 0 0> | 0.005 | 105.7 |
SiC (mp-7631) | <1 0 0> | <1 1 0> | 0.008 | 328.9 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.008 | 190.3 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 0.011 | 164.5 |
BaTiO3 (mp-5986) | <1 0 0> | <1 1 0> | 0.013 | 134.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.013 | 190.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 0.014 | 264.3 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.014 | 274.7 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 0.018 | 269.1 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.018 | 200.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.020 | 269.1 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 0.024 | 164.8 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 0.029 | 164.5 |
TiO2 (mp-390) | <1 1 1> | <1 0 0> | 0.030 | 327.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.032 | 95.2 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 0.033 | 284.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | 0.036 | 269.1 |
C (mp-48) | <0 0 1> | <1 1 0> | 0.040 | 104.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.045 | 104.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
70 | 123 | 123 | 0 | 0 | 0 |
123 | 70 | 123 | 0 | 0 | 0 |
123 | 123 | 70 | 0 | 0 | 0 |
0 | 0 | 0 | 39 | 0 | 0 |
0 | 0 | 0 | 0 | 39 | 0 |
0 | 0 | 0 | 0 | 0 | 39 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-11.4 | 7.3 | 7.3 | 0 | 0 | 0 |
7.3 | -11.4 | 7.3 | 0 | 0 | 0 |
7.3 | 7.3 | -11.4 | 0 | 0 | 0 |
0 | 0 | 0 | 25.5 | 0 | 0 |
0 | 0 | 0 | 0 | 25.5 | 0 |
0 | 0 | 0 | 0 | 0 | 25.5 |
Shear Modulus GV13 GPa |
Bulk Modulus KV105 GPa |
Shear Modulus GR2562 GPa |
Bulk Modulus KR105 GPa |
Shear Modulus GVRH1287 GPa |
Bulk Modulus KVRH105 GPa |
Elastic Anisotropy-4.98 |
Poisson's Ratio-0.70 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiCo2Sn (mp-21467) | 0.0000 | 0.000 | 3 |
GdMg2Ag (mp-20149) | 0.0000 | 0.112 | 3 |
MnNi2Ge (mp-22029) | 0.0000 | 0.018 | 3 |
TiAlCo2 (mp-5407) | 0.0000 | 0.000 | 3 |
MnAlNi2 (mp-4922) | 0.0000 | 0.000 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
LiMgSnAu (mp-7554) | 0.0000 | 0.058 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
LiMgSnPt (mp-11806) | 0.0000 | 0.000 | 4 |
Fe3Si (mp-2199) | 0.0000 | 0.000 | 2 |
Ni3Sb (mp-10260) | 0.0000 | 0.044 | 2 |
Li3Au (mp-11247) | 0.0000 | 0.000 | 2 |
Li3Pd (mp-11489) | 0.0000 | 0.000 | 2 |
Cu3Sb (mp-2002) | 0.0000 | 0.180 | 2 |
Tl (mp-39) | 0.0000 | 0.000 | 1 |
Zr (mp-41) | 0.0000 | 0.075 | 1 |
W (mp-91) | 0.0000 | 0.000 | 1 |
Cr (mp-90) | 0.0000 | 0.000 | 1 |
Hf (mp-100) | 0.0000 | 0.176 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv |
Final Energy/Atom-7.7835 eV |
Corrected Energy-7.7835 eV
-7.7835 eV = -7.7835 eV (uncorrected energy)
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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)