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-2.846 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.099 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. |
Density2.80 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMnO + LiF |
Band Gap2.442 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 MauguinI4/m [87] |
Hall-I 4 |
Point Group4/m |
Crystal Systemtetragonal |
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] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 165.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 1> | 232.8 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 58.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 201.5 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 175.0 |
GaN (mp-804) | <1 0 0> | <1 1 0> | 82.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 262.5 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 288.8 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 325.5 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 288.8 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 288.8 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 262.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 201.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 350.0 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 174.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 165.0 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 232.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 251.8 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 201.5 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 165.0 |
ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 232.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 58.3 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 0> | 82.5 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 116.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 195.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 151.1 |
CdS (mp-672) | <1 0 0> | <1 1 0> | 82.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 65.1 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 145.8 |
CdS (mp-672) | <1 1 1> | <1 0 0> | 204.2 |
LiF (mp-1138) | <1 0 0> | <1 1 0> | 82.5 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 116.7 |
LiF (mp-1138) | <1 1 1> | <1 1 0> | 288.8 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 87.5 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 320.9 |
Te2W (mp-22693) | <1 0 0> | <1 1 0> | 206.3 |
Te2W (mp-22693) | <1 0 1> | <1 1 0> | 206.3 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 50.4 |
YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 232.8 |
YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 201.5 |
YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 251.8 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 232.8 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.5 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 320.9 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 87.5 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 123.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 151.1 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 233.3 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 233.3 |
BN (mp-984) | <0 0 1> | <1 0 0> | 233.3 |
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 |
---|---|---|---|
Li3V7O12 (mp-762285) | 0.4963 | 0.088 | 3 |
Li2BiO3 (mp-753162) | 0.3602 | 0.018 | 3 |
Li2CrO3 (mp-770595) | 0.4092 | 0.081 | 3 |
Li2CeO3 (mp-754534) | 0.4161 | 0.000 | 3 |
Li2PrO3 (mp-5446) | 0.4273 | 0.161 | 3 |
Li2Ti2VO6 (mp-763679) | 0.4770 | 0.060 | 4 |
Li2Ti(NiO3)2 (mp-762559) | 0.4678 | 0.065 | 4 |
Li3Mn2Ni5O12 (mp-762611) | 0.4787 | 0.062 | 4 |
Li2V2FeO6 (mp-762806) | 0.4812 | 0.216 | 4 |
Li3V5Cr2O12 (mp-781743) | 0.4763 | 0.085 | 4 |
Ni5O6 (mp-782702) | 0.5791 | 0.051 | 2 |
V6C5 (mp-28731) | 0.5487 | 0.000 | 2 |
Ta5N6 (mp-1642) | 0.5277 | 0.000 | 2 |
Nb6C5 (mp-2760) | 0.5963 | 0.000 | 2 |
Nb5N6 (mp-7234) | 0.5295 | 0.000 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.6682 | 0.079 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv O F |
Final Energy/Atom-5.3481 eV |
Corrected Energy-55.8642 eV
-55.8642 eV = -53.4811 eV (uncorrected energy) - 1.6809 eV (MP Advanced Correction) - 0.7023 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)