Final Magnetic Moment3.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-1.882 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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. |
Density8.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + Bi2O3 + Cr2O3 |
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 MauguinR3 [146] |
HallR 3 |
Point Group3 |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 327.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 109.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 327.5 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 218.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 54.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 312.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 163.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 234.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 81.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 27.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 234.3 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 300.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 234.3 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 156.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 109.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 81.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 163.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 234.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 191.0 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 312.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 156.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 218.3 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 54.6 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 191.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 191.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 163.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 234.3 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 27.3 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 234.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 27.3 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 300.2 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 354.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 327.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 109.2 |
BN (mp-984) | <0 0 1> | <1 0 0> | 312.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 109.2 |
MoS2 (mp-1434) | <1 1 0> | <1 0 0> | 234.3 |
MoS2 (mp-1434) | <1 1 1> | <1 0 0> | 234.3 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 312.4 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 312.4 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 109.2 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 234.3 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 245.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 81.9 |
Al (mp-134) | <1 1 1> | <0 0 1> | 27.3 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 191.0 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 156.2 |
TeO2 (mp-2125) | <0 1 1> | <1 0 0> | 78.1 |
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 |
---|---|---|---|
GaBiO3 (mp-755568) | 0.3192 | 0.051 | 3 |
CrBiO3 (mp-557515) | 0.0832 | 0.015 | 3 |
FeBiO3 (mp-601706) | 0.1087 | 0.062 | 3 |
FeBiO3 (mp-24932) | 0.3381 | 0.002 | 3 |
FeBiO3 (mp-561766) | 0.3560 | 0.002 | 3 |
Ca2SnWO6 (mvc-5966) | 0.5024 | 0.074 | 4 |
Ca2MnWO6 (mvc-16535) | 0.5183 | 0.021 | 4 |
NaNbO2F (mp-557590) | 0.5248 | 0.180 | 4 |
TiFe(BiO3)2 (mp-604652) | 0.1886 | 0.015 | 4 |
Ca2FeWO6 (mvc-12913) | 0.5063 | 0.022 | 4 |
FeSb3 (mp-971669) | 0.5121 | 0.000 | 2 |
Sb3Ir (mp-1239) | 0.5412 | 0.000 | 2 |
Sb3Rh (mp-2395) | 0.5355 | 0.000 | 2 |
CoSb3 (mp-1317) | 0.5046 | 0.000 | 2 |
CoAs3 (mp-452) | 0.5638 | 0.000 | 2 |
SrCoBiRuO6 (mp-743579) | 0.5881 | 0.086 | 5 |
Li4Fe2TeWO12 (mp-768021) | 0.6083 | 0.083 | 5 |
CaLaTaCrO6 (mvc-10008) | 0.6194 | 0.035 | 5 |
LaMgFeCuO6 (mvc-8936) | 0.6425 | 0.092 | 5 |
LaMgFeCoO6 (mvc-9008) | 0.6382 | 0.090 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Cr_pv Fe_pv Bi O |
Final Energy/Atom-6.5448 eV |
Corrected Energy-148.8156 eV
-148.8156 eV = -130.8961 eV (uncorrected energy) - 9.4920 eV (MP Advanced Correction) - 8.4275 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)