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-0.517 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. |
Density11.09 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 MauguinPm3m [221] |
Hall-P 4 2 3 |
Point Groupm3m |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 0> | 172.5 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 221.7 |
AlN (mp-661) | <1 1 1> | <1 1 0> | 197.1 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 221.7 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 156.8 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 211.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 34.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 49.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 174.2 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 123.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 156.8 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 211.2 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 243.9 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 221.7 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 278.7 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 221.7 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 261.3 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 172.5 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 156.8 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 221.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 90.5 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 221.7 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 271.0 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 211.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 313.6 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 156.8 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 221.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 98.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 139.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 0> | 172.5 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 34.8 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 139.4 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 313.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 271.6 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 49.3 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 174.2 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 87.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 197.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 121.9 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 191.6 |
CdS (mp-672) | <1 1 0> | <1 1 1> | 362.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 17.4 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 24.6 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 30.2 |
Te2W (mp-22693) | <0 0 1> | <1 1 0> | 197.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 320.3 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 172.5 |
Te2W (mp-22693) | <1 1 0> | <1 1 0> | 221.7 |
TePb (mp-19717) | <1 1 1> | <1 1 1> | 211.2 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 261.3 |
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe3SnC (mp-21850) | 0.0000 | 0.070 | 3 |
LaBRh3 (mp-3088) | 0.0000 | 0.000 | 3 |
SrAlH3 (mp-1068011) | 0.0000 | 0.699 | 3 |
Er3InC (mp-10275) | 0.0000 | 1.969 | 3 |
Y3AlC (mp-4448) | 0.0000 | 0.000 | 3 |
Ba2VFeO6 (mp-1096778) | 0.0000 | 2.272 | 4 |
Ba2ScSbO6 (mp-20709) | 0.0000 | 2.196 | 4 |
Ba2YbSbO6 (mp-14223) | 0.0000 | 1.746 | 4 |
Ba2YSbO6 (mp-14226) | 0.0000 | 2.078 | 4 |
Ba2NbFeO6 (mp-1096853) | 0.0000 | 2.945 | 4 |
Ba3Sb2 (mp-1013582) | 0.0000 | 0.416 | 2 |
Ca3Bi2 (mp-1013735) | 0.0000 | 0.363 | 2 |
Ba3N2 (mp-1013528) | 0.0000 | 0.683 | 2 |
Ca3N2 (mp-1013524) | 0.0000 | 0.511 | 2 |
Ca3As2 (mp-1096854) | 0.0000 | 0.363 | 2 |
BaLaMgBiO6 (mp-41414) | 0.0488 | 0.096 | 5 |
BaLaMgNbO6 (mp-39288) | 0.0712 | 0.090 | 5 |
SrLaNbZnO6 (mp-41918) | 0.0665 | 0.126 | 5 |
SrLaMnCoO6 (mp-40761) | 0.0404 | 0.253 | 5 |
Sr6Ca2MnFe7O24 (mp-1075969) | 0.0482 | 0.021 | 5 |
Na5Ca2Ce3Ti8Nb2O30 (mp-721094) | 0.7380 | 0.065 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Ho_3 Rh_pv C |
Final Energy/Atom-7.6974 eV |
Corrected Energy-38.4870 eV
-38.4870 eV = -38.4870 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)