Final Magnetic Moment11.000 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-2.434 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.084 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. |
Density4.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Mn(SbO3)2 + TiO2 |
Band Gap0.727 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 321.0 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.7 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 321.0 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 111.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 217.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 248.8 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.7 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 334.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 256.8 |
GaN (mp-804) | <1 1 1> | <0 1 0> | 278.6 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 278.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 186.6 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 321.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 321.0 |
CdS (mp-672) | <0 0 1> | <0 1 0> | 278.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 168.1 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 192.6 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 289.2 |
YVO4 (mp-19133) | <1 1 0> | <1 1 0> | 192.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 334.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.4 |
GaSe (mp-1943) | <1 0 1> | <1 1 1> | 203.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 217.7 |
BN (mp-984) | <1 0 0> | <0 0 1> | 155.5 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 289.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 278.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 222.8 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.1 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 280.1 |
LiGaO2 (mp-5854) | <1 0 1> | <1 -1 0> | 282.4 |
SiC (mp-7631) | <0 0 1> | <1 -1 0> | 282.4 |
SiC (mp-7631) | <1 0 0> | <1 0 0> | 280.1 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 217.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 342.1 |
C (mp-66) | <1 0 0> | <0 0 1> | 155.5 |
C (mp-66) | <1 1 0> | <1 -1 1> | 194.0 |
GdScO3 (mp-5690) | <1 0 0> | <0 1 1> | 321.0 |
Mg (mp-153) | <0 0 1> | <0 1 0> | 167.1 |
Mg (mp-153) | <1 1 0> | <0 1 1> | 256.8 |
Mg (mp-153) | <1 1 1> | <1 -1 0> | 282.4 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 186.6 |
PbS (mp-21276) | <1 1 0> | <0 0 1> | 248.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 321.0 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 1> | 323.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 186.6 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 217.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 279.9 |
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 |
---|---|---|---|
NbV3O8 (mp-771572) | 0.1782 | 0.091 | 3 |
Co3TeO8 (mp-868360) | 0.2342 | 0.235 | 3 |
Cr3SbO8 (mp-773170) | 0.2289 | 0.103 | 3 |
Mn3NbO8 (mp-771989) | 0.2124 | 0.088 | 3 |
VCo3O8 (mp-765821) | 0.2268 | 0.092 | 3 |
Mn3Fe3(TeO8)2 (mp-775968) | 0.1263 | 0.089 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.1428 | 0.086 | 4 |
Cr3Co3(SbO8)2 (mp-761807) | 0.1524 | 0.100 | 4 |
Mn3Ni3(TeO8)2 (mp-771860) | 0.1317 | 0.077 | 4 |
Mn3Nb2Cr3O16 (mp-771853) | 0.1306 | 0.062 | 4 |
FeO2 (mvc-12905) | 0.3639 | 0.177 | 2 |
TiO2 (mvc-12404) | 0.3460 | 0.061 | 2 |
VO2 (mvc-12077) | 0.3413 | 0.042 | 2 |
VO2 (mp-715553) | 0.1827 | 0.072 | 2 |
TiO2 (mp-756587) | 0.3457 | 0.112 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv Sb O |
Final Energy/Atom-7.5307 eV |
Corrected Energy-197.0159 eV
-197.0159 eV = -180.7367 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 5.0426 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)