Final Magnetic Moment0.003 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-0.402 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. |
Density7.53 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.225 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] |
---|---|---|---|---|
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.000 | 124.4 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 0.000 | 124.4 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 0.000 | 87.9 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 0.000 | 87.9 |
MgF2 (mp-1249) | <1 0 1> | <1 0 0> | 0.002 | 263.8 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 0.004 | 87.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 0.007 | 152.3 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 0.027 | 152.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 0.041 | 124.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 0.066 | 175.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.099 | 248.7 |
Au (mp-81) | <1 0 0> | <1 0 0> | 0.102 | 87.9 |
MgF2 (mp-1249) | <1 1 0> | <1 1 0> | 0.132 | 124.4 |
MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 0.132 | 87.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 0.220 | 87.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.221 | 248.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 0.222 | 87.9 |
SiC (mp-7631) | <1 1 0> | <1 1 0> | 0.284 | 248.7 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 0.292 | 248.7 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 0.304 | 175.9 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 0.322 | 124.4 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 0.325 | 152.3 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.330 | 124.4 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 0.335 | 87.9 |
Si (mp-149) | <1 1 1> | <1 1 1> | 0.341 | 152.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.346 | 124.4 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 0.348 | 263.8 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 0.349 | 248.7 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 0.435 | 248.7 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 0.473 | 248.7 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 0.530 | 175.9 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.537 | 263.8 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.548 | 263.8 |
YAlO3 (mp-3792) | <0 0 1> | <1 1 0> | 0.644 | 248.7 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.779 | 124.4 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 0.817 | 124.4 |
YAlO3 (mp-3792) | <0 1 1> | <1 1 0> | 0.992 | 248.7 |
Al2O3 (mp-1143) | <1 0 1> | <1 0 0> | 1.111 | 263.8 |
YAlO3 (mp-3792) | <1 0 1> | <1 1 0> | 1.123 | 248.7 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 0> | 1.406 | 263.8 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 2.429 | 248.7 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 2.738 | 263.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
173 | 46 | 46 | 0 | 0 | 0 |
46 | 173 | 46 | 0 | 0 | 0 |
46 | 46 | 173 | 0 | 0 | 0 |
0 | 0 | 0 | 45 | 0 | 0 |
0 | 0 | 0 | 0 | 45 | 0 |
0 | 0 | 0 | 0 | 0 | 45 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
6.5 | -1.4 | -1.4 | 0 | 0 | 0 |
-1.4 | 6.5 | -1.4 | 0 | 0 | 0 |
-1.4 | -1.4 | 6.5 | 0 | 0 | 0 |
0 | 0 | 0 | 22.1 | 0 | 0 |
0 | 0 | 0 | 0 | 22.1 | 0 |
0 | 0 | 0 | 0 | 0 | 22.1 |
Shear Modulus GV52 GPa |
Bulk Modulus KV89 GPa |
Shear Modulus GR51 GPa |
Bulk Modulus KR89 GPa |
Shear Modulus GVRH52 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy0.14 |
Poisson's Ratio0.26 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ge3Rh2Se3 (mp-976401) | 0.2909 | 0.000 | 3 |
Co2(GeSe)3 (mp-5094) | 0.3210 | 0.000 | 3 |
Ge3Ir2Se3 (mp-975924) | 0.3296 | 0.000 | 3 |
Co2(SnSe)3 (mp-570152) | 0.2926 | 0.000 | 3 |
Co2(GeS)3 (mp-2956) | 0.2020 | 0.000 | 3 |
Li3MnNb4O12 (mp-782651) | 0.5520 | 0.185 | 4 |
CrFe(BiO3)2 (mp-559001) | 0.5355 | 0.016 | 4 |
Mg2MoWO6 (mvc-5910) | 0.5389 | 0.031 | 4 |
Mg2CrWO6 (mvc-5960) | 0.5243 | 0.047 | 4 |
Mn2FeWO6 (mp-1078277) | 0.5347 | 0.115 | 4 |
FeSb3 (mp-971669) | 0.2613 | 0.000 | 2 |
Sb3Ir (mp-1239) | 0.0236 | 0.000 | 2 |
CoP3 (mp-1944) | 0.2854 | 0.000 | 2 |
CoSb3 (mp-1317) | 0.2018 | 0.000 | 2 |
CoAs3 (mp-452) | 0.0799 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5668 | 0.083 | 5 |
CaLaFeBiO6 (mvc-8967) | 0.6352 | 0.057 | 5 |
CaLaCrBiO6 (mvc-9978) | 0.6737 | 0.198 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6604 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6249 | 0.054 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Sb Rh_pv |
Final Energy/Atom-5.3339 eV |
Corrected Energy-85.3419 eV
-85.3419 eV = -85.3419 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)