Final Magnetic Moment0.006 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 / Atom0.653 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.118 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV3Si |
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 |
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] |
---|---|---|---|---|
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | -0.854 | 309.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | -0.340 | 274.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | -0.340 | 291.5 |
GaTe (mp-542812) | <1 0 -1> | <1 1 0> | -0.307 | 309.2 |
Mg (mp-153) | <1 1 0> | <1 1 0> | -0.161 | 171.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | -0.100 | 267.2 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | -0.098 | 315.8 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | -0.094 | 267.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | -0.089 | 194.3 |
GaTe (mp-542812) | <0 0 1> | <1 1 0> | -0.053 | 309.2 |
BaTiO3 (mp-5986) | <1 1 1> | <1 0 0> | -0.040 | 315.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | -0.029 | 145.7 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 0.000 | 294.5 |
NaCl (mp-22862) | <1 1 1> | <1 1 1> | 0.000 | 168.3 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.000 | 137.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 0.000 | 126.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.000 | 103.1 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.001 | 218.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.002 | 121.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 1> | 0.002 | 336.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.004 | 121.4 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.004 | 194.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.004 | 194.3 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.007 | 68.7 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 0.010 | 210.4 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.011 | 267.2 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.011 | 168.3 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.011 | 168.3 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 0.012 | 121.4 |
ZrO2 (mp-2858) | <1 0 -1> | <1 1 1> | 0.012 | 252.4 |
C (mp-48) | <1 0 1> | <1 1 0> | 0.013 | 240.5 |
MgO (mp-1265) | <1 1 1> | <1 1 1> | 0.016 | 126.2 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | 0.017 | 364.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.018 | 103.1 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.018 | 194.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.021 | 218.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 1> | 0.025 | 294.5 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.025 | 309.2 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.026 | 168.3 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | 0.029 | 315.8 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.032 | 218.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.033 | 68.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 0.035 | 121.4 |
TiO2 (mp-390) | <1 0 0> | <1 1 1> | 0.036 | 294.5 |
Au (mp-81) | <1 0 0> | <1 1 1> | 0.037 | 210.4 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.037 | 194.3 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.042 | 168.3 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 0.043 | 294.5 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 1> | 0.044 | 126.2 |
ZnO (mp-2133) | <1 0 1> | <1 1 1> | 0.046 | 294.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
286 | 55 | 55 | 0 | 0 | 0 |
55 | 286 | 55 | 0 | 0 | 0 |
55 | 55 | 286 | 0 | 0 | 0 |
0 | 0 | 0 | -55 | 0 | 0 |
0 | 0 | 0 | 0 | -55 | 0 |
0 | 0 | 0 | 0 | 0 | -55 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.7 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 3.7 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.7 | 0 | 0 | 0 |
0 | 0 | 0 | -18.2 | 0 | 0 |
0 | 0 | 0 | 0 | -18.2 | 0 |
0 | 0 | 0 | 0 | 0 | -18.2 |
Shear Modulus GV13 GPa |
Bulk Modulus KV132 GPa |
Shear Modulus GR-134 GPa |
Bulk Modulus KR132 GPa |
Shear Modulus GVRH-60 GPa |
Bulk Modulus KVRH132 GPa |
Elastic Anisotropy-5.50 |
Poisson's Ratio0.77 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Sr4SO3 (mp-1079788) | 0.0000 | 0.200 | 3 |
BaSr3O4 (mp-984729) | 0.0000 | 0.044 | 3 |
ScH4Pd3 (mp-981386) | 0.0000 | 0.039 | 3 |
Sr3CdO4 (mp-981103) | 0.0000 | 0.019 | 3 |
SrCa3O4 (mp-978844) | 0.0000 | 0.040 | 3 |
TiH (mp-1060435) | 0.0000 | 0.044 | 2 |
USe (mp-911057) | 0.0000 | 0.146 | 2 |
TcC (mp-1009876) | 0.0000 | 0.650 | 2 |
TcC (mp-1009837) | 0.0000 | 0.650 | 2 |
MgCd (mp-1039157) | 0.0000 | 0.249 | 2 |
Sc (mp-1008681) | 0.0000 | 0.719 | 1 |
Ca (mp-10683) | 0.0000 | 0.393 | 1 |
C (mp-998866) | 0.0000 | 2.763 | 1 |
Sb (mp-133) | 0.0000 | 0.051 | 1 |
Na (mp-1093989) | 0.0000 | 1.074 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: V_pv Si |
Final Energy/Atom-7.5142 eV |
Corrected Energy-30.0567 eV
-30.0567 eV = -30.0567 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)