Final Magnetic Moment18.992 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-1.901 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.080 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn2O3 + MnO2 |
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 MauguinR3m [166] |
Hall-R 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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 0 1> | 217.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.9 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 217.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 280.2 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 184.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 249.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 342.5 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 280.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 217.9 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 276.8 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 249.1 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 280.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 249.1 |
Te2W (mp-22693) | <0 1 0> | <1 1 0> | 159.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 155.7 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 217.9 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 280.2 |
Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 159.8 |
Te2Mo (mp-602) | <1 0 1> | <1 1 1> | 162.8 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 92.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 93.4 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 155.7 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 124.5 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 31.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.5 |
GaSe (mp-1943) | <1 0 0> | <1 0 0> | 276.8 |
BN (mp-984) | <0 0 1> | <0 0 1> | 280.2 |
BN (mp-984) | <1 0 0> | <0 0 1> | 342.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 217.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 93.4 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 280.2 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 217.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 249.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 280.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 342.5 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 342.5 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 217.9 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 93.4 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 124.5 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 342.5 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 124.5 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 31.1 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 217.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 155.7 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 342.5 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <1 1 0> | 159.8 |
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 |
---|---|---|---|
Zn(NiO2)4 (mvc-10443) | 0.1328 | 0.082 | 3 |
LiMn4O8 (mp-769702) | 0.1393 | 0.027 | 3 |
Co(NiO2)4 (mp-772058) | 0.1400 | 0.025 | 3 |
Mn4ZnO8 (mvc-11654) | 0.1394 | 0.268 | 3 |
LiTiV3O8 (mp-782720) | 0.1999 | 0.139 | 4 |
LiCo3NiO8 (mp-779166) | 0.1536 | 0.068 | 4 |
LiCrCo3O8 (mp-763181) | 0.1187 | 0.141 | 4 |
LiFeCo3O8 (mp-763089) | 0.0852 | 0.122 | 4 |
LiTi3VO8 (mp-768011) | 0.1426 | 0.096 | 4 |
Co15O28 (mp-769432) | 0.5468 | 0.024 | 2 |
Ti8O13 (mp-752989) | 0.5225 | 0.010 | 2 |
Co7O12 (mp-771737) | 0.5773 | 0.124 | 2 |
Ti8C5 (mp-27919) | 0.5898 | 0.000 | 2 |
Ti5O8 (mp-759920) | 0.5787 | 0.012 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv O |
Final Energy/Atom-7.3906 eV |
Corrected Energy-110.1000 eV
-110.1000 eV = -96.0774 eV (uncorrected energy) - 8.4043 eV (MP Advanced Correction) - 5.6183 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)