Final Magnetic Moment25.008 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-1.432 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.139 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. |
Density4.51 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + CoO2 + Fe2O3 + 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 MauguinCm [8] |
HallC 2y |
Point Groupm |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 1> | <1 0 0> | 254.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 254.1 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 203.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 305.0 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 238.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 254.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 158.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 238.4 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 305.0 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 203.3 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 101.7 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 238.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.5 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 317.8 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 152.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 299.8 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 179.9 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 254.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 101.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 238.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 239.9 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 254.1 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 238.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 60.0 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 119.9 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 179.9 |
GaSe (mp-1943) | <1 1 0> | <1 0 1> | 238.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 299.8 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 119.9 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 60.0 |
BN (mp-984) | <0 0 1> | <1 0 0> | 152.5 |
BN (mp-984) | <1 1 1> | <1 1 1> | 238.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 119.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 239.9 |
Al (mp-134) | <1 1 0> | <1 0 0> | 254.1 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 254.1 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 203.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 266.3 |
BN (mp-984) | <1 1 0> | <0 0 1> | 239.9 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 299.8 |
LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 299.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 1> | 317.8 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 305.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 305.0 |
LiGaO2 (mp-5854) | <1 0 0> | <0 1 0> | 177.6 |
LiTaO3 (mp-3666) | <1 1 0> | <1 0 1> | 238.4 |
LiTaO3 (mp-3666) | <1 1 1> | <1 0 0> | 254.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 60.0 |
TiO2 (mp-2657) | <1 1 1> | <1 0 1> | 238.4 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 299.8 |
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 |
---|---|---|---|
Ti5Mn3O16 (mp-776807) | 0.1569 | 0.095 | 3 |
Fe3Co5O16 (mp-771657) | 0.1049 | 0.126 | 3 |
Mn5Sb3O16 (mp-771391) | 0.1749 | 0.099 | 3 |
Mn5Fe3O16 (mp-773198) | 0.1572 | 0.108 | 3 |
Cr3Co5O16 (mp-771924) | 0.1289 | 0.096 | 3 |
Mn2Fe3Co3O16 (mp-772328) | 0.1465 | 0.118 | 4 |
Ti3Mn3Cr2O16 (mp-770915) | 0.1418 | 0.098 | 4 |
Mn3Cr2Sb3O16 (mp-775041) | 0.1272 | 0.324 | 4 |
Mn3Fe2Sb3O16 (mp-771758) | 0.1321 | 0.110 | 4 |
Mn3Cr3(CoO8)2 (mp-780886) | 0.1563 | 0.081 | 4 |
MnO2 (mp-773240) | 0.2519 | 0.030 | 2 |
VO2 (mp-715553) | 0.2972 | 0.273 | 2 |
TiO2 (mp-756587) | 0.2565 | 0.112 | 2 |
CoO2 (mp-769849) | 0.2384 | 0.068 | 2 |
VO2 (mvc-12071) | 0.3377 | 0.059 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV Co: 3.32 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv Co O |
Final Energy/Atom-6.3505 eV |
Corrected Energy-180.6380 eV
-180.6380 eV = -152.4118 eV (uncorrected energy) - 16.9896 eV (MP Advanced Correction) - 11.2366 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)