Final Magnetic Moment0.001 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-0.584 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. |
Density4.97 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] |
---|---|---|---|---|
TiO2 (mp-390) | <0 0 1> | <1 0 0> | 0.001 | 130.2 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.002 | 325.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 0.002 | 325.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 0.004 | 65.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.004 | 92.1 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 0.004 | 112.8 |
Al (mp-134) | <1 0 0> | <1 0 0> | 0.004 | 65.1 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.004 | 92.1 |
Al (mp-134) | <1 1 1> | <1 1 1> | 0.004 | 112.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 0.008 | 260.5 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 0.010 | 112.8 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.014 | 325.6 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.016 | 65.1 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 0.022 | 325.6 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 0.024 | 65.1 |
NaCl (mp-22862) | <1 1 0> | <1 1 0> | 0.024 | 92.1 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 0.036 | 195.4 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.044 | 184.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.047 | 112.8 |
C (mp-48) | <1 0 1> | <1 0 0> | 0.051 | 260.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 0.058 | 276.3 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.076 | 184.2 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.140 | 184.2 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 0.151 | 65.1 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 0.151 | 92.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 0.154 | 92.1 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 0.154 | 260.5 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.170 | 184.2 |
TbScO3 (mp-31119) | <1 0 0> | <1 1 0> | 0.172 | 92.1 |
GdScO3 (mp-5690) | <1 1 0> | <1 0 0> | 0.204 | 65.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 0.224 | 65.1 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 0.225 | 92.1 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 0.233 | 325.6 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 0.246 | 65.1 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 0.253 | 92.1 |
BN (mp-984) | <1 0 1> | <1 1 0> | 0.267 | 184.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 0.287 | 195.4 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 0.289 | 130.2 |
BN (mp-984) | <1 0 0> | <1 0 0> | 0.307 | 195.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.330 | 325.6 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.346 | 325.6 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 0.373 | 65.1 |
Ge (mp-32) | <1 1 0> | <1 1 0> | 0.373 | 92.1 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 0.379 | 276.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 0.386 | 276.3 |
TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 0.406 | 130.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 0.445 | 276.3 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 0.462 | 92.1 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 0.493 | 276.3 |
BaTiO3 (mp-5986) | <1 1 0> | <1 0 0> | 0.516 | 195.4 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
277 | 88 | 88 | 0 | 0 | 0 |
88 | 277 | 88 | 0 | 0 | 0 |
88 | 88 | 277 | 0 | 0 | 0 |
0 | 0 | 0 | 96 | 0 | 0 |
0 | 0 | 0 | 0 | 96 | 0 |
0 | 0 | 0 | 0 | 0 | 96 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.3 | -1 | -1 | 0 | 0 | 0 |
-1 | 4.3 | -1 | 0 | 0 | 0 |
-1 | -1 | 4.3 | 0 | 0 | 0 |
0 | 0 | 0 | 10.4 | 0 | 0 |
0 | 0 | 0 | 0 | 10.4 | 0 |
0 | 0 | 0 | 0 | 0 | 10.4 |
Shear Modulus GV96 GPa |
Bulk Modulus KV151 GPa |
Shear Modulus GR96 GPa |
Bulk Modulus KR151 GPa |
Shear Modulus GVRH96 GPa |
Bulk Modulus KVRH151 GPa |
Elastic Anisotropy0.00 |
Poisson's Ratio0.24 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.3836 | 0.000 | 3 |
CoSbS (mp-4962) | 0.4219 | 0.010 | 3 |
SnTePd (mp-567945) | 0.4227 | 0.000 | 3 |
CoAsS (mp-553946) | 0.4234 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.4232 | 0.000 | 3 |
Li2Co3BiO8 (mp-770594) | 0.5430 | 0.000 | 4 |
Li2Co3SnO8 (mp-765424) | 0.5328 | 0.203 | 4 |
Li2Cr3SnO8 (mp-770200) | 0.5446 | 0.032 | 4 |
LiCrSiO4 (mp-765908) | 0.5371 | 0.054 | 4 |
LiVSiO4 (mp-761613) | 0.5456 | 0.066 | 4 |
As3Rh (mp-8182) | 0.1239 | 0.000 | 2 |
As3Ir (mp-540912) | 0.1366 | 0.000 | 2 |
NiP3 (mp-2301) | 0.0503 | 0.000 | 2 |
P3Ir (mp-13853) | 0.0227 | 0.000 | 2 |
CoP3 (mp-1944) | 0.1322 | 0.000 | 2 |
Li4V2Cr3Sb3O16 (mp-775451) | 0.6853 | 0.096 | 5 |
Li4Mn2Cr3Fe3O16 (mp-767201) | 0.6858 | 0.881 | 5 |
Li4Fe3Co2Ni3O16 (mp-766922) | 0.6875 | 0.283 | 5 |
Li4Ti3Mn3(NiO8)2 (mp-770507) | 0.6775 | 0.061 | 5 |
Li4Fe3Co2Cu3O16 (mp-763163) | 0.6687 | 5.876 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: P Rh_pv |
Final Energy/Atom-6.4787 eV |
Corrected Energy-103.6592 eV
-103.6592 eV = -103.6592 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)