Final Magnetic Moment1.723 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-0.010 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.120 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. |
Density3.50 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToN2 + C + Os + MnN |
Band Gap0.000 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 MauguinP31m [162] |
Hall-P 3 2 |
Point Group3m |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 96.2 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 234.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 288.6 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 205.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 192.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 260.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 224.5 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 224.5 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 123.3 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 128.3 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 160.3 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 205.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 260.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 208.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 288.6 |
CdS (mp-672) | <1 0 1> | <1 1 0> | 284.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 208.5 |
GaAs (mp-2534) | <1 0 0> | <1 0 1> | 260.6 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 224.5 |
GaN (mp-804) | <1 0 0> | <1 1 1> | 234.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 256.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 352.7 |
Te2W (mp-22693) | <1 1 0> | <1 1 1> | 234.2 |
GaN (mp-804) | <1 1 0> | <1 1 1> | 234.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 288.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 164.4 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 234.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 224.5 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 123.3 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 224.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 213.5 |
InAs (mp-20305) | <1 1 0> | <1 1 1> | 156.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 224.5 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.1 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 160.3 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 287.7 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 96.2 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 205.5 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 312.8 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 142.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 246.6 |
LiF (mp-1138) | <1 0 0> | <1 0 1> | 312.8 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 224.5 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 205.5 |
GaSe (mp-1943) | <1 1 0> | <1 0 0> | 123.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 205.5 |
BN (mp-984) | <1 0 1> | <0 0 1> | 224.5 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 288.6 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 205.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 1> | 260.6 |
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 |
---|---|---|---|
AlWF5 (mvc-15885) | 0.5606 | 0.364 | 3 |
FeO2F (mp-765315) | 0.5096 | 0.405 | 3 |
U(HO2)2 (mp-625281) | 0.4250 | 0.118 | 3 |
MnAlF5 (mvc-16228) | 0.5500 | 0.009 | 3 |
Te(HO)6 (mp-30981) | 0.3888 | 0.000 | 3 |
Mn2Fe(CN)6 (mp-567650) | 0.1657 | 0.182 | 4 |
Mn2Ru(CN)6 (mp-569321) | 0.0566 | 0.140 | 4 |
Cd2Fe(CN)6 (mp-570514) | 0.2569 | 0.145 | 4 |
Cd2Os(CN)6 (mp-568932) | 0.1841 | 0.075 | 4 |
Cd2Ru(CN)6 (mp-568373) | 0.1828 | 0.099 | 4 |
UO3 (mp-294) | 0.7021 | 0.082 | 2 |
KN3 (mp-636056) | 0.5983 | 1.037 | 2 |
CdN6 (mp-570471) | 0.7417 | 0.113 | 2 |
Rb2NaCr(CN)6 (mp-17509) | 0.6505 | 0.203 | 5 |
Cs2NaCo(CN)6 (mp-669384) | 0.6418 | 0.017 | 5 |
Rb2NaMn(CN)6 (mp-505659) | 0.6491 | 0.171 | 5 |
Cs2NaFe(CN)6 (mp-541977) | 0.6400 | 0.087 | 5 |
Cs2NaMn(CN)6 (mp-20915) | 0.6504 | 0.138 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mn_pv Os_pv C N |
Final Energy/Atom-8.8559 eV |
Corrected Energy-135.0041 eV
Uncorrected energy = -132.8381 eV
Composition-based energy adjustment (-0.361 eV/atom x 6.0 atoms) = -2.1660 eV
Corrected energy = -135.0041 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)