Final Magnetic Moment3.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-1.676 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density5.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCu2O3 + CuO + Al2O3 |
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 MauguinFd3m [227] |
HallF 4d 2 3 1d |
Point Groupm3m |
Crystal Systemcubic |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaN (mp-804) | <1 1 1> | <1 0 0> | 272.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 68.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 96.2 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 117.8 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 272.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.0 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 204.0 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 288.6 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 117.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 272.0 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.2 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 288.6 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 136.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 192.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 288.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 204.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 272.0 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 288.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 272.0 |
MgO (mp-1265) | <1 1 0> | <1 1 0> | 288.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 192.4 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.2 |
C (mp-66) | <1 1 0> | <1 1 0> | 288.6 |
GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 136.0 |
GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 96.2 |
GdScO3 (mp-5690) | <1 1 0> | <1 1 0> | 192.4 |
Al (mp-134) | <1 0 0> | <1 0 0> | 272.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 204.0 |
Mg (mp-153) | <1 0 0> | <1 1 0> | 288.6 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 204.0 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 272.0 |
PbS (mp-21276) | <1 0 0> | <1 1 0> | 288.6 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 204.0 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 272.0 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 68.0 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 96.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 192.4 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 192.4 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 0> | 96.2 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 68.0 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 0> | 96.2 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 272.0 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 288.6 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 288.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 288.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 272.0 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 136.0 |
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 |
---|---|---|---|
Al(NiO2)2 (mvc-11437) | 0.0127 | 0.013 | 3 |
Mg2VO4 (mp-32432) | 0.0198 | 0.056 | 3 |
In2FeS4 (mp-21112) | 0.0205 | 0.281 | 3 |
Y2ZnS4 (mp-1001015) | 0.0195 | 0.048 | 3 |
Zr2CuS4 (mp-14025) | 0.0192 | 0.000 | 3 |
Cr4FeCuS8 (mp-6685) | 0.2248 | 0.010 | 4 |
LiZn(Fe5O8)2 (mp-773267) | 0.2594 | 0.082 | 4 |
LiNbCoO4 (mp-772384) | 0.2742 | 0.143 | 4 |
Li2VFe3O8 (mp-771748) | 0.2684 | 0.079 | 4 |
MgBeAl4O8 (mp-554364) | 0.2740 | 0.044 | 4 |
Co3S4 (mp-943) | 0.1680 | 0.000 | 2 |
Fe3S4 (mp-21515) | 0.1071 | 0.197 | 2 |
Cr3N4 (mp-1014379) | 0.0763 | 0.105 | 2 |
C3N4 (mp-563) | 0.1279 | 1.498 | 2 |
Fe3O4 (mp-19306) | 0.1695 | 0.000 | 2 |
Li4Cr3Ni3(TeO8)2 (mp-761407) | 0.4117 | 0.179 | 5 |
Li4Fe3Ni3(TeO8)2 (mp-773382) | 0.3918 | 0.197 | 5 |
Li4Mn3Cr3(CuO8)2 (mp-765456) | 0.4065 | 0.069 | 5 |
Li4Cr3Fe3(SbO8)2 (mp-771925) | 0.3940 | 0.871 | 5 |
Li4Fe3Co3(TeO8)2 (mp-849468) | 0.4115 | 0.067 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.6568 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764809) | 0.6488 | 0.014 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.6534 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764707) | 0.6562 | 0.035 | 6 |
Li3MnFeCo(PO4)3 (mp-764969) | 0.6465 | 0.057 | 6 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Al Cu_pv O |
Final Energy/Atom-5.8086 eV |
Corrected Energy-86.9393 eV
-86.9393 eV = -81.3210 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction)
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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)