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-1.321 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.269 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. |
Density3.91 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 MauguinP1 [1] |
HallP 1 |
Point Group1 |
Crystal Systemtriclinic |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 215.9 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 215.9 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 172.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 123.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 277.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 215.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 215.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 277.6 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 183.1 |
GaN (mp-804) | <1 0 1> | <1 1 0> | 173.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 339.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 92.5 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 277.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 215.9 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 272.7 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 246.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 154.2 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 123.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 275.5 |
Al (mp-134) | <1 0 0> | <0 0 1> | 246.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 154.2 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 277.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 339.3 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 339.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 215.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 86.9 |
Te2Mo (mp-602) | <1 0 0> | <1 0 1> | 275.5 |
Te2Mo (mp-602) | <1 0 1> | <0 1 1> | 272.7 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 91.5 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 154.2 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 123.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 123.4 |
GaSe (mp-1943) | <1 0 0> | <0 1 1> | 272.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 215.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 154.2 |
BN (mp-984) | <1 0 1> | <0 0 1> | 215.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 246.8 |
BN (mp-984) | <1 1 1> | <0 1 1> | 272.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 92.5 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 92.5 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 258.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 277.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 123.4 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 91.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 123.4 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 30.8 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 215.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 215.9 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 259.8 |
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Al4(NiO4)3 (mvc-12893) | 0.4867 | 0.204 | 3 |
LiMn16O32 (mp-705574) | 0.4799 | 0.108 | 3 |
Mn6Zn3O16 (mp-774014) | 0.4943 | 0.355 | 3 |
Li2Mn15O32 (mp-34891) | 0.4382 | 0.098 | 3 |
Li2Mn15O32 (mp-698551) | 0.4464 | 0.098 | 3 |
Zn3Cu10(TeO6)6 (mvc-15145) | 0.6998 | 0.063 | 4 |
TaAl(WO4)2 (mvc-781) | 0.7185 | 0.297 | 4 |
CoO2 (mvc-13203) | 0.3239 | 0.202 | 2 |
MnO2 (mvc-5444) | 0.3840 | 0.097 | 2 |
FeO2 (mvc-15135) | 0.3295 | 0.278 | 2 |
WO2 (mvc-5928) | 0.3551 | 0.287 | 2 |
FeO2 (mvc-13234) | 0.2414 | 1.011 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Fe_pv O |
Final Energy/Atom-6.0631 eV |
Corrected Energy-267.9233 eV
-267.9233 eV = -218.2724 eV (uncorrected energy) - 32.7960 eV (MP Advanced Correction) - 16.8550 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)