Final Magnetic Moment5.000 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-2.370 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.166 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. |
Density4.27 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + MgO |
Band Gap0.777 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 MauguinPnnm [58] |
Hall-P 2 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
sign indicates spin ↑ ↓
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 0> | 142.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 242.5 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 68.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 80.8 |
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 226.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 161.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 210.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 145.5 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 210.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 291.0 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 142.3 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 339.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 242.5 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 145.5 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 161.6 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 226.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 256.1 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 294.5 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 161.6 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 256.1 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 113.1 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 161.6 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 210.1 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 258.6 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 292.3 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 210.1 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 227.6 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 161.6 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.2 |
Te2W (mp-22693) | <1 0 0> | <1 1 1> | 292.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 256.1 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 274.8 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 313.0 |
TePb (mp-19717) | <1 0 0> | <1 0 0> | 227.6 |
TePb (mp-19717) | <1 1 0> | <0 0 1> | 242.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 161.6 |
BN (mp-984) | <0 0 1> | <0 0 1> | 145.5 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 226.3 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 1> | 252.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 210.1 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 80.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 1 1> | 292.3 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 85.4 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 145.5 |
TeO2 (mp-2125) | <0 0 1> | <0 1 1> | 229.2 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 284.5 |
SiC (mp-7631) | <1 0 0> | <0 1 1> | 45.8 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 227.6 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 80.8 |
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 |
---|---|---|---|
CaEu2O3 (mp-756336) | 0.1760 | 0.100 | 3 |
CdInS2 (mp-20519) | 0.2346 | 0.190 | 3 |
LiVS2 (mp-7543) | 0.2345 | 0.027 | 3 |
LiTiTe2 (mp-10189) | 0.2235 | 0.014 | 3 |
LiSnS2 (mp-27683) | 0.2299 | 0.100 | 3 |
Li8Cr(FeO4)3 (mp-767681) | 0.4279 | 0.099 | 4 |
Li8TiMn3O12 (mp-767679) | 0.4392 | 0.088 | 4 |
Li8Mn(FeO4)3 (mp-766973) | 0.4443 | 0.071 | 4 |
Li8MnCr3O12 (mp-766919) | 0.4771 | 0.099 | 4 |
Li8Mn3CrO12 (mp-765119) | 0.4372 | 0.093 | 4 |
FeO (mp-849689) | 0.2065 | 0.086 | 2 |
ZrN (mp-1014160) | 0.2156 | 0.045 | 2 |
CaTe (mp-569170) | 0.2064 | 0.034 | 2 |
FeO (mp-756436) | 0.1230 | 0.085 | 2 |
SrO (mp-754282) | 0.2104 | 0.090 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.5397 | 0.003 | 5 |
Na (mp-999501) | 0.4133 | 0.154 | 1 |
Xe (mp-979286) | 0.6478 | 0.006 | 1 |
Sb (mp-632286) | 0.6567 | 0.065 | 1 |
Bi (mp-567379) | 0.5204 | 0.063 | 1 |
Te (mp-570459) | 0.5595 | 0.041 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mg_pv Mn_pv O |
Final Energy/Atom-6.7542 eV |
Corrected Energy-60.2046 eV
-60.2046 eV = -54.0337 eV (uncorrected energy) - 3.3617 eV (MP Advanced Correction) - 2.8092 eV (MP Anion 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)