Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-0.747 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.615 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. |
Density2.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + CO2 + SnBr2 + SnO2 + C |
Band Gap2.198 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 114.0 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 114.0 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 195.0 |
Te2W (mp-22693) | <1 0 0> | <1 0 0> | 195.0 |
BN (mp-984) | <1 0 0> | <1 0 0> | 195.0 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 195.0 |
LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 195.0 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 228.0 |
TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 195.0 |
TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 114.0 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 114.0 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 228.0 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 195.0 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 114.0 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 114.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 114.0 |
GaTe (mp-542812) | <0 0 1> | <0 0 1> | 228.0 |
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 |
---|---|---|---|
GaRe2(CO)9 (mp-650814) | 0.4610 | 0.295 | 4 |
Mn2In(CO)9 (mp-643670) | 0.3585 | 0.660 | 4 |
OsC4ClO4 (mp-652048) | 0.6338 | 0.127 | 4 |
Ru3C10(NO6)2 (mp-680280) | 0.6322 | 0.286 | 4 |
Fe2Os(CO)12 (mp-683792) | 0.5490 | 0.532 | 4 |
MnInFe(CO)9 (mp-651406) | 0.5059 | 0.645 | 5 |
Mn2InC10IO10 (mp-683652) | 0.7245 | 0.564 | 5 |
HOs6C18S2O19 (mp-707923) | 0.6751 | 0.203 | 5 |
Mn2SnC9ClO9 (mp-699647) | 0.2090 | 0.603 | 5 |
Mn2SnC10BrO10 (mp-705194) | 0.6425 | 0.584 | 5 |
Fe3PWC15BrO15 (mp-704755) | 0.6259 | 0.705 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Sn_d C Br O |
Final Energy/Atom-7.1943 eV |
Corrected Energy-671.1773 eV
Uncorrected energy = -633.1013 eV
Composition-based energy adjustment (-0.687 eV/atom x 36.0 atoms) = -24.7320 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -671.1773 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)