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-0.875 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.530 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. |
Density2.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnCO3 + CO2 + SnCl2 + C |
Band Gap2.681 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%)
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 1> | <0 0 1> | 257.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 176.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 257.3 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 198.9 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 198.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 257.3 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 198.9 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 198.9 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 257.3 |
LaF3 (mp-905) | <1 1 1> | <1 0 0> | 198.9 |
Ni (mp-23) | <1 0 0> | <0 0 1> | 257.3 |
SiC (mp-11714) | <0 0 1> | <1 0 0> | 198.9 |
SiC (mp-11714) | <1 0 1> | <0 1 1> | 195.0 |
C (mp-48) | <1 0 1> | <1 0 0> | 198.9 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 198.9 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 198.9 |
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 |
---|---|---|---|
Tc(CO)5 (mp-680571) | 0.6286 | 0.211 | 3 |
Re(CO)5 (mp-540820) | 0.6731 | 0.229 | 3 |
OsC4ClO4 (mp-652048) | 0.6320 | 0.127 | 4 |
ReC5IO5 (mp-616468) | 0.5981 | 0.173 | 4 |
Re2Pt(CO)12 (mp-614325) | 0.5107 | 0.242 | 4 |
Mn2Pt(CO)12 (mp-652402) | 0.5650 | 0.545 | 4 |
Mn3Bi(CO)15 (mp-651122) | 0.5618 | 0.614 | 4 |
Mn2InC10ClO10 (mp-683791) | 0.3706 | 0.568 | 5 |
Mn2InC10BrO10 (mp-683668) | 0.2921 | 0.566 | 5 |
Mn2InC10IO10 (mp-683652) | 0.2459 | 0.564 | 5 |
Mn2SnC10(BrO5)2 (mp-637929) | 0.2008 | 0.532 | 5 |
Mn2SnC10BrO10 (mp-705194) | 0.2672 | 0.584 | 5 |
Fe3PWC15BrO15 (mp-704755) | 0.6412 | 0.705 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Sn_d C Cl O |
Final Energy/Atom-7.1220 eV |
Corrected Energy-753.0206 eV
Uncorrected energy = -712.1966 eV
Composition-based energy adjustment (-0.687 eV/atom x 40.0 atoms) = -27.4800 eV
Composition-based energy adjustment (-1.668 eV/atom x 8.0 atoms) = -13.3440 eV
Corrected energy = -753.0206 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)