Final Magnetic Moment1.007 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-0.586 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density9.78 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
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 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.
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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] |
---|---|---|---|---|
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.000 | 72.8 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 0.000 | 103.0 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.001 | 291.2 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.001 | 327.6 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 0.005 | 218.4 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.008 | 252.2 |
C (mp-48) | <0 0 1> | <1 1 1> | 0.010 | 63.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.016 | 145.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.016 | 205.9 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.016 | 252.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.018 | 36.4 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.018 | 51.5 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.022 | 72.8 |
GaN (mp-804) | <0 0 1> | <1 1 1> | 0.025 | 63.0 |
C (mp-66) | <1 1 0> | <1 1 0> | 0.026 | 308.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 0.048 | 291.2 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 0.051 | 291.2 |
Ni (mp-23) | <1 0 0> | <1 1 0> | 0.057 | 257.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.059 | 145.6 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.060 | 205.9 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.061 | 252.2 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 0.072 | 154.4 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.084 | 36.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.085 | 145.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 0.086 | 51.5 |
PbS (mp-21276) | <1 1 1> | <1 1 1> | 0.087 | 63.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.094 | 291.2 |
YAlO3 (mp-3792) | <0 1 0> | <1 1 0> | 0.098 | 154.4 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.113 | 308.9 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.124 | 205.9 |
ZnO (mp-2133) | <1 0 0> | <1 1 1> | 0.149 | 315.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 0.157 | 218.4 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.176 | 51.5 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 0.178 | 63.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.211 | 291.2 |
MgO (mp-1265) | <1 1 1> | <1 0 0> | 0.218 | 254.8 |
CdWO4 (mp-19387) | <1 0 0> | <1 1 0> | 0.287 | 154.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 0.302 | 291.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.310 | 291.2 |
YAlO3 (mp-3792) | <1 0 0> | <1 1 1> | 0.316 | 315.2 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 0.335 | 182.0 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.345 | 291.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.355 | 291.2 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 0.355 | 254.8 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.362 | 327.6 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.364 | 327.6 |
LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 0.365 | 189.1 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.398 | 218.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.407 | 291.2 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 0.408 | 205.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
277 | 120 | 120 | 0 | 0 | 0 |
120 | 277 | 120 | 0 | 0 | 0 |
120 | 120 | 277 | 0 | 0 | 0 |
0 | 0 | 0 | 97 | 0 | 0 |
0 | 0 | 0 | 0 | 97 | 0 |
0 | 0 | 0 | 0 | 0 | 97 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.9 | -1.5 | -1.5 | 0 | 0 | 0 |
-1.5 | 4.9 | -1.5 | 0 | 0 | 0 |
-1.5 | -1.5 | 4.9 | 0 | 0 | 0 |
0 | 0 | 0 | 10.3 | 0 | 0 |
0 | 0 | 0 | 0 | 10.3 | 0 |
0 | 0 | 0 | 0 | 0 | 10.3 |
Shear Modulus GV89 GPa |
Bulk Modulus KV172 GPa |
Shear Modulus GR88 GPa |
Bulk Modulus KR172 GPa |
Shear Modulus GVRH89 GPa |
Bulk Modulus KVRH172 GPa |
Elastic Anisotropy0.05 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
VCo2Si (mp-20586) | 0.0000 | 0.027 | 3 |
ZrAlCo2 (mp-3909) | 0.0000 | 0.000 | 3 |
GaFeCo2 (mp-30551) | 0.0000 | 0.000 | 3 |
CrInCo2 (mp-16735) | 0.0000 | 0.203 | 3 |
CoCu2Sn (mp-12801) | 0.0000 | 0.249 | 3 |
LiMgSnPd (mp-7555) | 0.0000 | 0.000 | 4 |
VFeCoGe (mp-1063914) | 0.0000 | 0.000 | 4 |
TiFeCoGe (mp-1018012) | 0.0000 | 0.028 | 4 |
VGaFeCo (mp-1066581) | 0.0000 | 0.029 | 4 |
LiMgSbPd (mp-10179) | 0.0000 | 0.074 | 4 |
Na3As (mp-8860) | 0.0000 | 0.044 | 2 |
Ca3In (mp-20581) | 0.0000 | 0.088 | 2 |
TbMg3 (mp-7381) | 0.0000 | 0.000 | 2 |
Cs3Sb (mp-10378) | 0.0000 | 0.000 | 2 |
Ni3Sn (mp-11523) | 0.0000 | 0.049 | 2 |
Cu (mp-998890) | 0.0000 | 0.037 | 1 |
Kr (mp-974400) | 0.0000 | 0.002 | 1 |
H2 (mp-632250) | 0.0000 | 0.000 | 1 |
Th (mp-11343) | 0.0000 | 0.159 | 1 |
Ge (mp-998883) | 0.0000 | 0.339 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Hf_pv Al Co |
Final Energy/Atom-7.5655 eV |
Corrected Energy-30.2621 eV
-30.2621 eV = -30.2621 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)