Final Magnetic Moment10.019 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-1.975 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 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. |
Density5.67 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn3O4 + Mn(SbO2)2 + Mn(SbO3)2 |
Band Gap0.302 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 MauguinP3121 [152] |
HallP 31 2" |
Point Group32 |
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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 326.0 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 186.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 232.9 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 326.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 232.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 186.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 326.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 232.9 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 232.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 257.4 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 326.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 232.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 326.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 326.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 46.6 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 232.9 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 326.0 |
Te2W (mp-22693) | <1 1 1> | <0 0 1> | 232.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 257.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 139.7 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 139.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 46.6 |
Al (mp-134) | <1 1 1> | <0 0 1> | 326.0 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 326.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 186.3 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 326.0 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 326.0 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 326.0 |
C (mp-66) | <1 0 0> | <1 0 0> | 128.7 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 139.7 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 326.0 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 46.6 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 93.2 |
C (mp-66) | <1 1 0> | <0 0 1> | 326.0 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 186.3 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 186.3 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 186.3 |
Ni (mp-23) | <1 0 0> | <1 0 0> | 257.4 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 232.9 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 326.0 |
SiC (mp-11714) | <0 0 1> | <0 0 1> | 326.0 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 326.0 |
NdGaO3 (mp-3196) | <1 0 1> | <0 0 1> | 326.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 232.9 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 279.5 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 326.0 |
WS2 (mp-224) | <0 0 1> | <0 0 1> | 139.7 |
WSe2 (mp-1821) | <1 1 0> | <1 0 0> | 257.4 |
C (mp-48) | <0 0 1> | <0 0 1> | 326.0 |
YAlO3 (mp-3792) | <1 1 0> | <0 0 1> | 279.5 |
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 |
---|---|---|---|
SmTaO4 (mp-770284) | 0.5957 | 0.018 | 3 |
Ca2Ta2O7 (mp-640836) | 0.5321 | 0.000 | 3 |
TbTaO4 (mp-756076) | 0.5913 | 0.019 | 3 |
CeReO4 (mp-769239) | 0.5772 | 0.108 | 3 |
Ca2Ta2O7 (mp-680380) | 0.5972 | 0.000 | 3 |
Na2MnCrF7 (mp-617603) | 0.4298 | 0.000 | 4 |
Na2VCuF7 (mp-624383) | 0.2965 | 0.000 | 4 |
Na2CrCuF7 (mp-559007) | 0.3694 | 0.207 | 4 |
Na2MnCrF7 (mp-560579) | 0.4294 | 0.000 | 4 |
Na2CrCuF7 (mp-651644) | 0.3529 | 0.207 | 4 |
Bi3O5 (mp-753707) | 0.7324 | 0.059 | 2 |
Pb3O5 (mp-651870) | 0.6813 | 0.042 | 2 |
Bi4O7 (mp-30303) | 0.6779 | 0.000 | 2 |
BiO2 (mp-557993) | 0.7327 | 0.000 | 2 |
Pb2O3 (mp-690722) | 0.7137 | 0.211 | 2 |
LaZnFeSbO6 (mvc-9031) | 0.6983 | 0.270 | 5 |
LaZnFeNiO6 (mvc-9016) | 0.7001 | 0.145 | 5 |
LaMgVCrO6 (mvc-9838) | 0.7068 | 0.121 | 5 |
LaVZnCrO6 (mvc-9860) | 0.7044 | 0.247 | 5 |
LaMgCrNiO6 (mvc-9871) | 0.6930 | 0.423 | 5 |
NaYTiNbO6F (mp-42599) | 0.7189 | 0.053 | 6 |
NaGdTiNbO6F (mp-42981) | 0.7277 | 0.047 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Sb O |
Final Energy/Atom-6.7881 eV |
Corrected Energy-496.8870 eV
Uncorrected energy = -448.0170 eV
Composition-based energy adjustment (-0.687 eV/atom x 42.0 atoms) = -28.8540 eV
Composition-based energy adjustment (-1.668 eV/atom x 12.0 atoms) = -20.0160 eV
Corrected energy = -496.8870 eV
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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)