Final Magnetic Moment5.000 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-0.635 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.557 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. |
Density2.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2O3 + O2 |
Band Gap0.307 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 238.5 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 238.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 211.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 172.1 |
AlN (mp-661) | <1 0 1> | <1 0 -1> | 165.0 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 306.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 204.5 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 329.9 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 309.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 165.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 136.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 323.7 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 102.2 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 206.2 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 136.3 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 88.4 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 340.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 357.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 353.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 221.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 323.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 -1> | 206.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 272.6 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 136.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 165.0 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 -1> | 329.9 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 -1> | 286.3 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 153.3 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 132.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 165.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 136.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 82.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 -1> | 82.5 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 123.7 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 206.2 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 132.6 |
CdS (mp-672) | <1 1 0> | <1 0 -1> | 288.7 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 206.2 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 82.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 68.2 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 -1> | 123.7 |
Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 255.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 263.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 221.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 306.7 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 221.0 |
MoS2 (mp-1434) | <0 0 1> | <1 0 -1> | 123.7 |
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 |
---|---|---|---|
Mo3(HO5)2 (mp-626751) | 0.7305 | 0.153 | 3 |
Ba3(GeN)2 (mp-29092) | 0.7417 | 0.000 | 3 |
Ba2LiN (mp-605860) | 0.6219 | 0.055 | 3 |
NbP2Se2Cl5 (mp-570486) | 0.5968 | 0.000 | 4 |
TaP4S4Cl5 (mp-555967) | 0.5617 | 0.008 | 4 |
TaP2Se2Cl5 (mp-571250) | 0.6211 | 0.000 | 4 |
TaP2S2Cl5 (mp-556728) | 0.6296 | 0.000 | 4 |
NbP2S2Cl5 (mp-679987) | 0.6146 | 0.000 | 4 |
Mn2F7 (mp-765941) | 0.6595 | 0.033 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-5.6703 eV |
Corrected Energy-51.7042 eV
-51.7042 eV = -45.3623 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 0.8759 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)