Final Magnetic Moment0.008 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-1.300 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.256 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. |
Density3.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + O2 |
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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 177.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 249.7 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 245.5 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 294.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 196.4 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 242.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 49.1 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 319.5 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 245.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 183.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 213.0 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 235.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 149.8 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 147.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 319.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 98.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 142.0 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 284.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 319.5 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 149.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 106.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 242.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 49.1 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 343.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 142.0 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 199.8 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 245.5 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 235.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 245.1 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 49.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 177.5 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 196.4 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 157.1 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 294.6 |
YVO4 (mp-19133) | <0 0 1> | <1 0 1> | 306.4 |
TePb (mp-19717) | <1 0 0> | <0 0 1> | 177.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 1 1> | 303.0 |
Bi2Se3 (mp-541837) | <1 0 0> | <0 1 0> | 245.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 306.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 183.8 |
Te2Mo (mp-602) | <1 1 1> | <1 0 1> | 183.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 35.5 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 245.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 142.0 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 49.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 60.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 121.2 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 343.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 1 0> | 140.1 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Mn15NiO32 (mp-853227) | 0.1251 | 0.047 | 3 |
MnCo3O8 (mp-868843) | 0.1005 | 0.057 | 3 |
Mn7Fe3O20 (mp-777317) | 0.1098 | 1.132 | 3 |
TiMn9O20 (mp-771265) | 0.1238 | 0.059 | 3 |
Mn3FeO8 (mp-771261) | 0.1159 | 0.100 | 3 |
Ti2Mn3Cr3O16 (mp-771540) | 0.4963 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.4806 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.4651 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5066 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.5135 | 0.059 | 4 |
VO2 (mvc-12126) | 0.1508 | 0.268 | 2 |
VO2 (mp-634430) | 0.1415 | 0.378 | 2 |
VO2 (mp-714960) | 0.1404 | 0.158 | 2 |
CoO2 (mvc-11583) | 0.1418 | 0.057 | 2 |
VO2 (mvc-11624) | 0.1203 | 0.170 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.0764 eV |
Corrected Energy-89.4668 eV
-89.4668 eV = -72.9165 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)