Final Magnetic Moment20.000 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-1.809 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density5.11 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeSbO4 + MnO2 + Mn(SbO3)2 |
Band Gap0.388 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 290.2 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 290.2 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 165.3 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 275.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 110.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 127.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 319.1 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 115.9 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 290.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 255.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 330.6 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 115.9 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 275.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 255.3 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 165.3 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 290.2 |
KCl (mp-23193) | <1 1 1> | <0 1 0> | 290.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 330.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 220.4 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 110.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 319.1 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 165.3 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 319.1 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 165.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 319.1 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 165.3 |
TePb (mp-19717) | <1 1 1> | <0 1 0> | 290.2 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 319.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 165.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 319.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 275.5 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 191.5 |
BN (mp-984) | <1 0 0> | <0 1 1> | 115.9 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 165.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 275.5 |
Al (mp-134) | <1 1 0> | <0 0 1> | 319.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 275.5 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 275.5 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 290.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 191.5 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 319.1 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 1> | 254.3 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 290.2 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 165.3 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 191.5 |
Al (mp-134) | <1 0 0> | <1 0 0> | 165.3 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 275.5 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 290.2 |
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) | 0.1778 | 0.095 | 3 |
Fe3Co5O16 (mp-771657) | 0.1291 | 0.117 | 3 |
Mn5Sb3O16 (mp-771391) | 0.1382 | 0.096 | 3 |
Mn5Fe3O16 (mp-773198) | 0.1791 | 0.097 | 3 |
Cr3Co5O16 (mp-771924) | 0.1312 | 0.096 | 3 |
Mn2Fe3Co3O16 (mp-772328) | 0.1473 | 0.109 | 4 |
Cr3Fe2Sb3O16 (mp-775288) | 0.1500 | 0.115 | 4 |
Mn3Cr2Sb3O16 (mp-775041) | 0.1054 | 0.094 | 4 |
Mn3Fe3(CoO8)2 (mp-770195) | 0.1321 | 0.128 | 4 |
Ti3Mn2Co3O16 (mp-767999) | 0.1674 | 0.103 | 4 |
TiO2 (mp-775938) | 0.3108 | 0.039 | 2 |
MnO2 (mp-773240) | 0.2840 | 0.028 | 2 |
VO2 (mp-715553) | 0.3216 | 0.070 | 2 |
TiO2 (mp-756587) | 0.2997 | 0.111 | 2 |
CoO2 (mp-769849) | 0.2592 | 0.049 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv Sb O |
Final Energy/Atom-6.5542 eV |
Corrected Energy-179.0472 eV
-179.0472 eV = -157.3020 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.5086 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)