Final Magnetic Moment4.000 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-2.235 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.015 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. |
Density7.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiBi2O5 + FeO |
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 Group1 |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 112.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 253.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 160.5 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 197.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 309.6 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 84.4 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 139.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 281.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 225.2 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 56.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.0 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 160.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 139.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 309.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 112.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 84.4 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 240.7 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 337.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 309.6 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 365.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 197.0 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 112.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 197.0 |
BN (mp-984) | <1 0 0> | <0 0 1> | 309.6 |
BN (mp-984) | <1 0 1> | <0 0 1> | 309.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 197.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 112.6 |
Al (mp-134) | <1 0 0> | <0 0 1> | 309.6 |
Al (mp-134) | <1 1 0> | <0 0 1> | 112.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 28.1 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 197.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 337.8 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 160.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 225.2 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 160.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 197.0 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 139.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 253.3 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 365.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 253.3 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 240.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 365.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 112.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 28.1 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 337.8 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 28.1 |
YVO4 (mp-19133) | <1 0 1> | <1 1 0> | 139.0 |
TiO2 (mp-2657) | <1 0 1> | <0 0 1> | 337.8 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 197.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 197.0 |
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 |
---|---|---|---|
Ca4Ta2O9 (mp-769307) | 0.2985 | 0.005 | 3 |
TiMnO3 (mp-19376) | 0.3273 | 0.036 | 3 |
TiMnO3 (mp-819044) | 0.3346 | 0.036 | 3 |
FeBiO3 (mp-24932) | 0.3155 | 0.002 | 3 |
FeBiO3 (mp-561766) | 0.3159 | 0.002 | 3 |
Li3V4SnO12 (mp-775037) | 0.4065 | 0.069 | 4 |
Ca2MnWO6 (mvc-16535) | 0.4115 | 0.021 | 4 |
Li3Nb4NiO12 (mp-772009) | 0.3832 | 0.089 | 4 |
TiFe(BiO3)2 (mp-604652) | 0.4086 | 0.015 | 4 |
Li3MnV4O12 (mp-771987) | 0.4077 | 0.072 | 4 |
Y2O3 (mp-775906) | 0.5103 | 0.063 | 2 |
Fe2O3 (mp-715276) | 0.5036 | 0.134 | 2 |
Fe2O3 (mp-542309) | 0.5135 | 0.131 | 2 |
Al2O3 (mp-1938) | 0.4998 | 0.093 | 2 |
Ca3N2 (mp-568293) | 0.5230 | 0.032 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5627 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6100 | 0.080 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6118 | 0.090 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6231 | 0.058 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5920 | 0.104 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Ti_pv Fe_pv Bi O |
Final Energy/Atom-6.9238 eV |
Corrected Energy-304.7375 eV
-304.7375 eV = -276.9505 eV (uncorrected energy) - 16.8550 eV (MP Anion Correction) - 10.9320 eV (MP Advanced 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)