Final Magnetic Moment3.000 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-1.769 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.087 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. |
Density2.52 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO2 + Mn2(SO4)3 + CO2 + O2 |
Band Gap0.141 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/m [11] |
Hall-P 2yb |
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 0 0> | <0 0 1> | 32.0 |
GaAs (mp-2534) | <1 0 0> | <1 1 -1> | 303.3 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 319.8 |
BaF2 (mp-1029) | <1 1 1> | <1 0 0> | 271.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 178.8 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 223.9 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 223.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 312.9 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 271.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 287.9 |
AlN (mp-661) | <1 1 0> | <1 1 0> | 140.5 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 191.9 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 162.6 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 159.9 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 54.2 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 329.8 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 183.7 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 223.9 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 223.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 223.9 |
SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 140.5 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 122.5 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 -1> | 227.4 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 191.9 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 54.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 -1> | 303.3 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 319.8 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 271.0 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 255.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 216.8 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 64.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 96.0 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 244.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 223.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 -1> | 183.7 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 64.0 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 255.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 319.8 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 223.9 |
CdS (mp-672) | <1 0 1> | <1 1 -1> | 227.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 223.9 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 322.9 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 96.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 255.9 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 216.8 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 329.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 271.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 319.8 |
Te2W (mp-22693) | <0 1 0> | <0 1 0> | 268.2 |
Te2W (mp-22693) | <1 0 1> | <0 0 1> | 96.0 |
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 |
---|---|---|---|
MgB3H15O13 (mp-706339) | 0.7014 | 0.018 | 4 |
MgB4(H9O8)2 (mp-540731) | 0.7141 | 0.011 | 4 |
KGePCO7 (mp-754175) | 0.5537 | 0.018 | 5 |
NaMnPCO7 (mp-769517) | 0.5646 | 0.080 | 5 |
NaMnPCO7 (mp-769469) | 0.5753 | 0.047 | 5 |
KSbPCO7 (mp-756953) | 0.5996 | 0.082 | 5 |
KSnPCO7 (mp-772809) | 0.5154 | 0.030 | 5 |
Al2Si2H5C2NO10 (mp-723020) | 0.7121 | 0.377 | 6 |
ScH24C3S3(N3O5)3 (mp-559113) | 0.6898 | 0.024 | 6 |
Al3P3H9C3NO14 (mp-699455) | 0.7493 | 0.065 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv C S O |
Final Energy/Atom-6.7586 eV |
Corrected Energy-149.6931 eV
-149.6931 eV = -135.1724 eV (uncorrected energy) - 11.1590 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)