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 OrderingNM |
Formation Energy / Atom-0.649 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. |
Density7.17 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.087 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 Classificationtrivial*
|
SubclassificationLCEBR†
|
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] |
---|---|---|---|---|
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.000 | 261.4 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.001 | 65.3 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.002 | 113.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.002 | 92.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.002 | 65.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.003 | 326.7 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.003 | 326.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.004 | 326.7 |
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.006 | 130.7 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.015 | 113.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.022 | 196.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.022 | 277.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.030 | 113.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.031 | 92.4 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.031 | 65.3 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.046 | 113.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.056 | 326.7 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.072 | 184.8 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.076 | 92.4 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.076 | 65.3 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.084 | 184.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.093 | 92.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.094 | 65.3 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.101 | 261.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.109 | 184.8 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.111 | 184.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.157 | 92.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.157 | 65.3 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.185 | 261.4 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.211 | 92.4 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.218 | 92.4 |
BN (mp-984) | <1 0 1> | <1 0 0> | 0.227 | 261.4 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.250 | 92.4 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.291 | 196.0 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.294 | 92.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.295 | 65.3 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.299 | 277.2 |
C (mp-66) | <1 0 0> | <1 0 0> | 0.308 | 326.7 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.339 | 130.7 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.350 | 65.3 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.378 | 277.2 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.410 | 65.3 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.418 | 277.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.439 | 196.0 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.441 | 130.7 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 0.462 | 113.2 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 0.463 | 92.4 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 0.466 | 65.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.483 | 92.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.492 | 326.7 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
325 | 93 | 93 | 0 | 0 | 0 |
93 | 325 | 93 | 0 | 0 | 0 |
93 | 93 | 325 | 0 | 0 | 0 |
0 | 0 | 0 | 112 | 0 | 0 |
0 | 0 | 0 | 0 | 112 | 0 |
0 | 0 | 0 | 0 | 0 | 112 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
3.5 | -0.8 | -0.8 | 0 | 0 | 0 |
-0.8 | 3.5 | -0.8 | 0 | 0 | 0 |
-0.8 | -0.8 | 3.5 | 0 | 0 | 0 |
0 | 0 | 0 | 8.9 | 0 | 0 |
0 | 0 | 0 | 0 | 8.9 | 0 |
0 | 0 | 0 | 0 | 0 | 8.9 |
Shear Modulus GV114 GPa |
Bulk Modulus KV170 GPa |
Shear Modulus GR114 GPa |
Bulk Modulus KR170 GPa |
Shear Modulus GVRH114 GPa |
Bulk Modulus KVRH170 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.23 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3823 | 0.000 | 3 |
CoSbS (mp-4962) | 0.4164 | 0.010 | 3 |
CoAsSe (mp-505511) | 0.4179 | 0.000 | 3 |
SnTePd (mp-567945) | 0.4165 | 0.000 | 3 |
CoAsS (mp-553946) | 0.4148 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.5345 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5255 | 0.203 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.5356 | 0.032 | 4 |
LiCrSiO4 (mp-765908) | 0.5284 | 0.054 | 4 |
LiVSiO4 (mp-761613) | 0.5364 | 0.066 | 4 |
As3Rh (mp-8182) | 0.1191 | 0.000 | 2 |
As3Ir (mp-540912) | 0.1297 | 0.000 | 2 |
NiP3 (mp-2301) | 0.0640 | 0.000 | 2 |
P3Rh (mp-1357) | 0.0227 | 0.000 | 2 |
CoP3 (mp-1944) | 0.1262 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6771 | 0.096 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.6762 | 0.881 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.6790 | 0.283 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6689 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6606 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Ir |
Final Energy/Atom-6.9188 eV |
Corrected Energy-110.7004 eV
-110.7004 eV = -110.7004 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)