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-1.716 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.338 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. |
Density7.12 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBi2O3 + MgO |
Band Gap0.465 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 MauguinPmmn [59] |
HallP 2 2ab 1ab |
Point Groupmmm |
Crystal Systemorthorhombic |
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) | <1 1 0> | <0 1 1> | 240.6 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 262.0 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 124.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 206.8 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 206.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 230.8 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 240.6 |
Te2Mo (mp-602) | <1 1 0> | <0 1 0> | 274.8 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 206.8 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 274.8 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 206.8 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 206.3 |
GaSe (mp-1943) | <1 1 0> | <0 0 1> | 124.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 230.8 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 174.7 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 230.8 |
BN (mp-984) | <0 0 1> | <1 0 0> | 76.9 |
BN (mp-984) | <1 0 0> | <0 0 1> | 330.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 330.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 160.4 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 0> | 274.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 330.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 230.8 |
Al (mp-134) | <1 0 0> | <0 1 0> | 274.8 |
Al (mp-134) | <1 1 0> | <0 0 1> | 206.8 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 1> | 262.0 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 307.7 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 230.8 |
CdTe (mp-406) | <1 1 0> | <0 0 1> | 124.1 |
InAs (mp-20305) | <1 1 0> | <0 1 1> | 160.4 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 230.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 274.8 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 206.8 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 87.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 230.8 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 248.2 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 230.8 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 230.8 |
SiC (mp-7631) | <0 0 1> | <1 0 0> | 307.7 |
Te2W (mp-22693) | <0 0 1> | <1 0 1> | 87.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 206.8 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 230.8 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 330.9 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 262.0 |
TePb (mp-19717) | <1 1 0> | <0 1 1> | 240.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 289.6 |
MgO (mp-1265) | <1 1 0> | <0 1 0> | 206.1 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 124.1 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 289.6 |
TiO2 (mp-2657) | <1 0 0> | <1 1 0> | 206.3 |
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 |
---|---|---|---|
Ti2Fe4O9 (mp-691136) | 0.4991 | 0.061 | 3 |
TiFeO3 (mp-694948) | 0.5004 | 0.715 | 3 |
Ti6Fe8O21 (mp-769418) | 0.4684 | 0.030 | 3 |
Ti3Fe5O12 (mp-705746) | 0.4993 | 0.119 | 3 |
Ti3Fe5O12 (mp-698576) | 0.4985 | 0.040 | 3 |
Li3V4SnO12 (mp-775037) | 0.5307 | 0.069 | 4 |
LiMnOF2 (mp-766798) | 0.5503 | 0.078 | 4 |
Mg2AgWO6 (mvc-5923) | 0.5069 | 0.087 | 4 |
Li3Ti4MnO12 (mp-771928) | 0.5366 | 0.121 | 4 |
Li3MnV4O12 (mp-771987) | 0.5386 | 0.072 | 4 |
Fe2O3 (mp-777192) | 0.6486 | 0.123 | 2 |
Sr4N3 (mp-685023) | 0.6881 | 0.191 | 2 |
V2O3 (mp-715514) | 0.6976 | 0.019 | 2 |
Fe2O3 (mp-715276) | 0.6853 | 0.134 | 2 |
Cr3N2 (mp-1014444) | 0.6952 | 0.152 | 2 |
Li4NbTe2WO12 (mp-763988) | 0.5798 | 0.075 | 5 |
Li4VTe(WO6)2 (mp-778316) | 0.6502 | 0.058 | 5 |
LaMgFeAgO6 (mvc-8987) | 0.6184 | 0.091 | 5 |
LaZnFeAgO6 (mvc-9045) | 0.6594 | 0.110 | 5 |
Li4MnV2WO12 (mp-773239) | 0.6735 | 0.090 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Mg_pv Bi O |
Final Energy/Atom-5.4818 eV |
Corrected Energy-164.7281 eV
-164.7281 eV = -153.4914 eV (uncorrected energy) - 11.2366 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)