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 OrderingUnknown |
Formation Energy / Atom0.537 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.537 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToSi |
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 |
sign indicates spin ↑ ↓
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] |
---|---|---|---|---|
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | -0.414 | 105.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | -0.271 | 224.6 |
Al (mp-134) | <1 1 1> | <1 0 0> | -0.260 | 224.6 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | -0.232 | 74.9 |
LiAlO2 (mp-3427) | <1 0 1> | <1 0 0> | -0.224 | 254.5 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 0> | -0.218 | 224.6 |
WSe2 (mp-1821) | <1 0 0> | <1 1 0> | -0.195 | 254.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | -0.187 | 134.8 |
CdWO4 (mp-19387) | <0 1 0> | <1 0 0> | -0.169 | 134.8 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | -0.161 | 190.6 |
TiO2 (mp-390) | <1 0 1> | <1 0 0> | -0.143 | 119.8 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | -0.114 | 84.7 |
BN (mp-984) | <1 1 1> | <1 0 0> | -0.100 | 239.6 |
GaSe (mp-1943) | <1 0 1> | <1 1 0> | -0.095 | 275.3 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | -0.092 | 84.7 |
GaN (mp-804) | <1 0 1> | <1 1 0> | -0.090 | 190.6 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 1> | -0.083 | 311.2 |
ZrO2 (mp-2858) | <1 0 1> | <1 0 0> | -0.079 | 254.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | -0.069 | 84.7 |
TeO2 (mp-2125) | <0 1 0> | <1 1 1> | -0.063 | 207.5 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | -0.047 | 74.9 |
Ga2O3 (mp-886) | <1 0 -1> | <1 1 0> | -0.046 | 232.9 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | -0.043 | 169.4 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | -0.041 | 232.9 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | -0.038 | 129.7 |
TiO2 (mp-2657) | <0 0 1> | <1 1 1> | -0.038 | 129.7 |
LiNbO3 (mp-3731) | <1 0 1> | <1 1 0> | -0.033 | 232.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | -0.031 | 148.2 |
LiAlO2 (mp-3427) | <1 1 0> | <1 0 0> | -0.031 | 284.5 |
AlN (mp-661) | <1 1 1> | <1 0 0> | -0.030 | 224.6 |
SrTiO3 (mp-4651) | <1 1 1> | <1 1 1> | -0.017 | 207.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | -0.016 | 105.9 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | -0.015 | 224.6 |
TeO2 (mp-2125) | <0 0 1> | <1 1 0> | -0.013 | 63.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | -0.012 | 269.5 |
TiO2 (mp-390) | <1 1 0> | <1 1 1> | -0.009 | 51.9 |
NdGaO3 (mp-3196) | <1 1 1> | <1 1 1> | -0.007 | 207.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | -0.007 | 224.6 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 0.000 | 254.5 |
Al2O3 (mp-1143) | <1 0 0> | <1 0 0> | 0.000 | 254.5 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.001 | 29.9 |
BN (mp-984) | <0 0 1> | <1 1 1> | 0.001 | 103.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.001 | 42.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.001 | 63.5 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 0.001 | 284.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.001 | 29.9 |
ZrO2 (mp-2858) | <0 1 1> | <1 0 0> | 0.001 | 314.4 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.001 | 42.3 |
LaF3 (mp-905) | <0 0 1> | <1 1 1> | 0.002 | 181.5 |
YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 0.002 | 207.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
28 | 110 | 110 | 0 | 0 | 0 |
110 | 28 | 110 | 0 | 0 | 0 |
110 | 110 | 28 | 0 | 0 | 0 |
0 | 0 | 0 | 11 | 0 | 0 |
0 | 0 | 0 | 0 | 11 | 0 |
0 | 0 | 0 | 0 | 0 | 11 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-6.8 | 5.4 | 5.4 | 0 | 0 | 0 |
5.4 | -6.8 | 5.4 | 0 | 0 | 0 |
5.4 | 5.4 | -6.8 | 0 | 0 | 0 |
0 | 0 | 0 | 87.2 | 0 | 0 |
0 | 0 | 0 | 0 | 87.2 | 0 |
0 | 0 | 0 | 0 | 0 | 87.2 |
Shear Modulus GV-9 GPa |
Bulk Modulus KV83 GPa |
Shear Modulus GR24 GPa |
Bulk Modulus KR83 GPa |
Shear Modulus GVRH7 GPa |
Bulk Modulus KVRH83 GPa |
Elastic Anisotropy-7.00 |
Poisson's Ratio0.46 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Cr8Ni50Mo15W2 (mp-767372) | 0.4343 | 0.028 | 4 |
CrFeCoNi (mp-1012640) | 0.5955 | 0.057 | 4 |
LiPt7 (mp-30765) | 0.0000 | 0.000 | 2 |
Ca7Ge (mp-10008) | 0.0000 | 0.220 | 2 |
Sm3Pd (mp-978802) | 0.0000 | 0.281 | 2 |
SbPt7 (mp-1030) | 0.0000 | 0.006 | 2 |
CuPt7 (mp-12608) | 0.0000 | 0.000 | 2 |
LiCa6Ge (mp-12609) | 0.0000 | 0.184 | 3 |
ZnCu2Ni (mp-30593) | 0.4436 | 0.002 | 3 |
Cr22Ni50Mo3 (mp-767825) | 0.4406 | 0.000 | 3 |
GaCo2Ni (mp-1018060) | 0.1699 | 0.080 | 3 |
CrCoPt2 (mp-570863) | 0.2277 | 0.035 | 3 |
Ne (mp-111) | 0.0000 | 0.000 | 1 |
Ge (mp-12093) | 0.0000 | 0.335 | 1 |
La (mp-156) | 0.0000 | 0.004 | 1 |
Cu (mp-30) | 0.0000 | 0.000 | 1 |
Mo (mp-8637) | 0.0000 | 0.426 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points110 |
U Values-- |
PseudopotentialsVASP PAW: Si |
Final Energy/Atom-4.8886 eV |
Corrected Energy-4.8886 eV
-4.8886 eV = -4.8886 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)