Final Magnetic Moment0.002 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-0.303 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. |
Density4.21 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 |
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] |
---|---|---|---|---|
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 0.000 | 306.1 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.001 | 259.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 0.001 | 306.1 |
WS2 (mp-224) | <0 0 1> | <1 1 1> | 0.003 | 106.0 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 0.003 | 173.1 |
MoS2 (mp-1434) | <0 0 1> | <1 1 1> | 0.003 | 106.0 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 0.010 | 61.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 0.013 | 106.0 |
C (mp-48) | <1 0 0> | <1 1 0> | 0.014 | 173.1 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 0.018 | 61.2 |
LiAlO2 (mp-3427) | <0 0 1> | <1 0 0> | 0.019 | 244.9 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.022 | 244.9 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 0.023 | 86.6 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.023 | 61.2 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.026 | 306.1 |
Mg (mp-153) | <0 0 1> | <1 1 1> | 0.027 | 106.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 0.037 | 306.1 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 0.040 | 306.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 0.052 | 306.1 |
CsI (mp-614603) | <1 1 1> | <1 1 1> | 0.052 | 106.0 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 0.053 | 86.6 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 0.054 | 61.2 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.058 | 86.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 0.059 | 61.2 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 0.079 | 306.1 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 0.088 | 106.0 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.105 | 259.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.109 | 61.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 1> | 0.109 | 106.0 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 0.120 | 306.1 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 0.139 | 244.9 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.146 | 86.6 |
SrTiO3 (mp-4651) | <1 0 1> | <1 1 1> | 0.161 | 106.0 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 0.200 | 86.6 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 0.201 | 61.2 |
NdGaO3 (mp-3196) | <1 0 0> | <1 1 0> | 0.212 | 86.6 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.215 | 306.1 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.222 | 244.9 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.233 | 259.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.251 | 306.1 |
MgF2 (mp-1249) | <1 0 1> | <1 1 0> | 0.264 | 259.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.289 | 183.7 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.343 | 259.7 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.343 | 86.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.349 | 61.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.357 | 86.6 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 0.358 | 306.1 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.359 | 306.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.363 | 61.2 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.367 | 306.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
225 | 60 | 60 | 0 | 0 | 0 |
60 | 225 | 60 | 0 | 0 | 0 |
60 | 60 | 225 | 0 | 0 | 0 |
0 | 0 | 0 | 71 | 0 | 0 |
0 | 0 | 0 | 0 | 71 | 0 |
0 | 0 | 0 | 0 | 0 | 71 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5 | -1.1 | -1.1 | 0 | 0 | 0 |
-1.1 | 5 | -1.1 | 0 | 0 | 0 |
-1.1 | -1.1 | 5 | 0 | 0 | 0 |
0 | 0 | 0 | 14.1 | 0 | 0 |
0 | 0 | 0 | 0 | 14.1 | 0 |
0 | 0 | 0 | 0 | 0 | 14.1 |
Shear Modulus GV76 GPa |
Bulk Modulus KV115 GPa |
Shear Modulus GR75 GPa |
Bulk Modulus KR115 GPa |
Shear Modulus GVRH75 GPa |
Bulk Modulus KVRH115 GPa |
Elastic Anisotropy0.03 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3833 | 0.000 | 3 |
CoSbS (mp-4962) | 0.4332 | 0.010 | 3 |
SnTePd (mp-567945) | 0.4290 | 0.000 | 3 |
Mg(SnO2)2 (mvc-6497) | 0.4468 | 0.109 | 3 |
Co2(GeS)3 (mp-2956) | 0.4235 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.5659 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5542 | 0.203 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.5715 | 0.032 | 4 |
LiCrSiO4 (mp-765908) | 0.5667 | 0.054 | 4 |
LiFeSbO4 (mp-771926) | 0.5730 | 0.002 | 4 |
As3Rh (mp-8182) | 0.1245 | 0.000 | 2 |
As3Ir (mp-540912) | 0.1414 | 0.000 | 2 |
P3Rh (mp-1357) | 0.0503 | 0.000 | 2 |
P3Ir (mp-13853) | 0.0640 | 0.000 | 2 |
CoP3 (mp-1944) | 0.1351 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.7050 | 0.096 | 5 |
Li4V2Cr3Fe3O16 (mp-770523) | 0.7052 | 0.264 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6992 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6898 | 5.876 | 5 |
Li4V3Co3(WO8)2 (mp-763152) | 0.7078 | 0.263 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ni_pv P |
Final Energy/Atom-5.8077 eV |
Corrected Energy-92.9228 eV
-92.9228 eV = -92.9228 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)