Final Magnetic Moment4.704 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-0.743 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.630 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. |
Density1.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToS3(NO7)2 + Mn2(SO4)3 + NO3 + O2 |
Band Gap0.214 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 103.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 303.2 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 252.2 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 220.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 315.2 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 227.4 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 303.2 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 151.6 |
LiF (mp-1138) | <1 0 0> | <0 1 0> | 252.2 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 315.2 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 227.4 |
YVO4 (mp-19133) | <1 0 0> | <0 1 0> | 315.2 |
YVO4 (mp-19133) | <1 0 1> | <1 0 -1> | 206.3 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 220.9 |
BN (mp-984) | <1 1 1> | <0 0 1> | 303.2 |
MoS2 (mp-1434) | <0 0 1> | <0 1 0> | 315.2 |
CdTe (mp-406) | <1 1 1> | <0 1 0> | 315.2 |
SiC (mp-7631) | <0 0 1> | <0 1 0> | 315.2 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 315.2 |
Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 227.4 |
C (mp-66) | <1 0 0> | <0 1 1> | 295.8 |
GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 227.4 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 110.4 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 227.4 |
TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 227.4 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 110.4 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 220.9 |
Ni (mp-23) | <1 1 0> | <0 1 0> | 315.2 |
BaTiO3 (mp-5986) | <1 0 0> | <0 1 0> | 252.2 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 252.2 |
BaTiO3 (mp-5986) | <1 1 0> | <0 1 0> | 189.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 315.2 |
NdGaO3 (mp-3196) | <0 1 1> | <1 0 -1> | 103.2 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 -1> | 103.2 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 -1> | 206.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 303.2 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 110.4 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 227.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 110.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 227.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 110.4 |
Te2Mo (mp-602) | <0 0 1> | <0 1 0> | 252.2 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 120.9 |
BN (mp-984) | <0 0 1> | <0 1 0> | 315.2 |
BN (mp-984) | <1 0 0> | <0 1 0> | 315.2 |
BN (mp-984) | <1 0 1> | <0 1 0> | 315.2 |
MoS2 (mp-1434) | <1 0 0> | <1 0 -1> | 206.3 |
MoS2 (mp-1434) | <1 1 0> | <0 0 1> | 227.4 |
Al (mp-134) | <1 1 1> | <0 1 0> | 315.2 |
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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv S N O |
Final Energy/Atom-5.8677 eV |
Corrected Energy-233.0771 eV
-233.0771 eV = -222.9741 eV (uncorrected energy) - 6.7413 eV (MP Anion Correction) - 3.3617 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)