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-1.008 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. |
Density8.33 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*
|
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
C (mp-48) | <0 0 1> | <1 0 0> | 112.5 |
C (mp-48) | <1 0 0> | <1 0 0> | 135.0 |
C (mp-48) | <1 0 1> | <1 1 0> | 159.2 |
LaAlO3 (mp-2920) | <0 0 1> | <1 1 0> | 127.3 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 127.3 |
LaAlO3 (mp-2920) | <1 1 1> | <1 1 0> | 127.3 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 127.3 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 292.6 |
AlN (mp-661) | <1 0 1> | <1 1 1> | 272.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 254.6 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 112.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 292.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 127.3 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 155.9 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 194.9 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 95.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 202.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 350.1 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 272.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 155.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 254.6 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 180.1 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 247.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 202.6 |
KCl (mp-23193) | <1 1 1> | <1 1 1> | 272.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 1> | 194.9 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 337.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 95.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 270.1 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 202.6 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 272.9 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 194.9 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 95.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 194.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 95.5 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 117.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 180.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 95.5 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 292.6 |
Te2W (mp-22693) | <1 1 1> | <1 1 0> | 222.8 |
CdWO4 (mp-19387) | <1 0 1> | <1 1 0> | 318.3 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 45.0 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 63.7 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 225.1 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 222.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 0> | 222.8 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 112.5 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 191.0 |
Ni (mp-23) | <1 1 1> | <1 1 1> | 155.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 117.0 |
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 |
---|---|---|---|
PrGaO3 (mp-9833) | 0.0000 | 1.475 | 3 |
RbMgF3 (mp-8402) | 0.0000 | 0.002 | 3 |
Ca3BiP (mp-1013558) | 0.0000 | 0.000 | 3 |
Tm3AlC (mp-574239) | 0.0000 | 1.824 | 3 |
Sr3SbP (mp-1013535) | 0.0000 | 0.733 | 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 |
Fe4N (mp-535) | 0.0000 | 0.070 | 2 |
Sr3Sb2 (mp-1013583) | 0.0000 | 0.378 | 2 |
Ni4N (mp-20839) | 0.0000 | 2.019 | 2 |
Sr3P2 (mp-1013552) | 0.0000 | 0.403 | 2 |
Ca3P2 (mp-1013547) | 0.0000 | 0.146 | 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 Al N |
Final Energy/Atom-6.0974 eV |
Corrected Energy-30.4869 eV
-30.4869 eV = -30.4869 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)