Final Magnetic Moment9.001 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-2.153 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.090 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. |
Density3.99 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + TiO2 |
Band Gap1.842 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 MauguinP4332 [212] |
HallP 4acd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 68.5 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 96.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 205.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 290.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 273.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 273.9 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 96.9 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 118.6 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 273.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 68.5 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 96.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 273.9 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 290.6 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 273.9 |
Al (mp-134) | <1 0 0> | <1 0 0> | 273.9 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 137.0 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 290.6 |
TePb (mp-19717) | <1 1 0> | <1 1 0> | 193.7 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 68.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 1> | 118.6 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 290.6 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 273.9 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 205.5 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 193.7 |
C (mp-66) | <1 1 0> | <1 1 0> | 290.6 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 273.9 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 96.9 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 193.7 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 193.7 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 205.5 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 273.9 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 68.5 |
BaTiO3 (mp-5986) | <0 0 1> | <1 0 0> | 273.9 |
Ga2O3 (mp-886) | <0 1 0> | <1 1 0> | 290.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 273.9 |
Au (mp-81) | <1 1 0> | <1 1 0> | 96.9 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 273.9 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 273.9 |
Ga2O3 (mp-886) | <1 0 0> | <1 1 0> | 290.6 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 290.6 |
Au (mp-81) | <1 0 0> | <1 0 0> | 68.5 |
Au (mp-81) | <1 1 1> | <1 1 1> | 118.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 68.5 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 118.6 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 137.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 273.9 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 68.5 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 96.9 |
Al2O3 (mp-1143) | <1 0 0> | <1 1 0> | 193.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 273.9 |
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 |
---|---|---|---|
Mn5Cr3O16 (mp-771053) | 0.0650 | 0.115 | 3 |
Mn15NiO32 (mp-853227) | 0.0597 | 0.047 | 3 |
Mn3CrO8 (mp-773946) | 0.0607 | 0.074 | 3 |
Mn15CrO32 (mp-771190) | 0.0511 | 0.049 | 3 |
TiMn9O20 (mp-771265) | 0.0645 | 0.059 | 3 |
CaNiWO6 (mvc-14986) | 0.5382 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5241 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5401 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.4808 | 0.082 | 4 |
Ti2Mn3Co3O16 (mp-771910) | 0.5379 | 0.059 | 4 |
CuO2 (mp-704301) | 0.0828 | 0.172 | 2 |
MnO2 (mvc-12120) | 0.0719 | 0.033 | 2 |
MnO2 (mp-25545) | 0.0744 | 0.033 | 2 |
CoO2 (mp-540000) | 0.0832 | 0.057 | 2 |
CoO2 (mvc-11583) | 0.0805 | 0.057 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Ti_pv Mn_pv O |
Final Energy/Atom-7.5120 eV |
Corrected Energy-403.2183 eV
-403.2183 eV = -360.5748 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 20.1702 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)