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 / Atom-0.497 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. |
Density4.38 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 MauguinIm3 [204] |
Hall-I 2 2 3 |
Point Groupm3 |
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] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.000 | 252.9 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.002 | 298.1 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.007 | 298.1 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.007 | 84.3 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.007 | 59.6 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.007 | 238.5 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.009 | 84.3 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.009 | 252.9 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.010 | 59.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.016 | 298.1 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.026 | 168.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.031 | 178.8 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.033 | 252.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 0.037 | 168.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.041 | 298.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.050 | 298.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.083 | 252.9 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.128 | 238.5 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 0.137 | 168.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.138 | 298.1 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.139 | 119.2 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.155 | 252.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.175 | 84.3 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.189 | 298.1 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.212 | 252.9 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.213 | 252.9 |
GaSe (mp-1943) | <0 0 1> | <1 1 0> | 0.225 | 252.9 |
YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 0.229 | 298.1 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.246 | 252.9 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.248 | 84.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.252 | 59.6 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 1> | 0.257 | 103.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 0.290 | 298.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.302 | 298.1 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.347 | 238.5 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.362 | 84.3 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 0.367 | 238.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.369 | 59.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.403 | 103.3 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.407 | 298.1 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.436 | 252.9 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 0.443 | 298.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 0.498 | 168.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 0.529 | 178.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.557 | 298.1 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.595 | 59.6 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.597 | 252.9 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 0.603 | 168.6 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.606 | 298.1 |
ZnO (mp-2133) | <1 1 1> | <1 1 0> | 0.613 | 252.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
312 | 67 | 67 | 0 | 0 | 0 |
67 | 312 | 67 | 0 | 0 | 0 |
67 | 67 | 312 | 0 | 0 | 0 |
0 | 0 | 0 | 110 | 0 | 0 |
0 | 0 | 0 | 0 | 110 | 0 |
0 | 0 | 0 | 0 | 0 | 110 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.6 | -0.6 | 0 | 0 | 0 |
-0.6 | 3.5 | -0.6 | 0 | 0 | 0 |
-0.6 | -0.6 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 9.1 | 0 | 0 |
0 | 0 | 0 | 0 | 9.1 | 0 |
0 | 0 | 0 | 0 | 0 | 9.1 |
Shear Modulus GV115 GPa |
Bulk Modulus KV149 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR149 GPa |
Shear Modulus GVRH115 GPa |
Bulk Modulus KVRH149 GPa |
Elastic Anisotropy0.01 |
Poisson's Ratio0.19 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3239 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.3911 | 0.000 | 3 |
CoAsSe (mp-505511) | 0.4030 | 0.000 | 3 |
SnTePd (mp-567945) | 0.3633 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.3277 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.5399 | 0.000 | 4 |
Li2VSi3O8 (mp-767616) | 0.5600 | 0.092 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5333 | 0.203 | 4 |
LiCrSiO4 (mp-765908) | 0.5640 | 0.054 | 4 |
LiVSiO4 (mp-761613) | 0.5677 | 0.066 | 4 |
As3Rh (mp-8182) | 0.0144 | 0.000 | 2 |
As3Ir (mp-540912) | 0.0101 | 0.000 | 2 |
NiP3 (mp-2301) | 0.1351 | 0.000 | 2 |
P3Rh (mp-1357) | 0.1322 | 0.000 | 2 |
P3Ir (mp-13853) | 0.1262 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6898 | 0.096 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.7075 | 0.283 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6932 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6820 | 5.876 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6949 | 0.083 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Co P |
Final Energy/Atom-6.3344 eV |
Corrected Energy-101.3506 eV
Uncorrected energy = -101.3506 eV
Corrected energy = -101.3506 eV
|
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)