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 / Atom0.117 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.660 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. |
Density7.05 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMgBr2 + LiBr |
Band Gap3.730 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 MauguinP4322 [95] |
HallP 4cw 2c |
Point Group422 |
Crystal Systemtetragonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 199.8 |
LaAlO3 (mp-2920) | <1 1 0> | <1 1 1> | 256.4 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 267.8 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 160.7 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 356.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 266.4 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 158.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 316.5 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 267.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 79.1 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 158.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 39.6 |
BaF2 (mp-1029) | <1 1 0> | <1 1 1> | 170.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 158.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 214.3 |
LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 237.4 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 237.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 237.4 |
CdTe (mp-406) | <1 0 0> | <0 0 1> | 356.0 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 316.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 66.6 |
GaN (mp-804) | <1 0 1> | <1 0 1> | 133.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 321.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 158.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 197.8 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 332.9 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 151.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 276.9 |
TeO2 (mp-2125) | <0 1 0> | <1 0 0> | 214.3 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 214.3 |
SiC (mp-7631) | <0 0 1> | <1 0 1> | 66.6 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 197.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 39.6 |
KCl (mp-23193) | <1 1 0> | <1 1 1> | 170.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 316.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 39.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 53.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 118.7 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 214.3 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 197.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 158.2 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 79.1 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 227.3 |
KTaO3 (mp-3614) | <1 1 1> | <1 0 0> | 321.4 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 158.2 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 197.8 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 316.5 |
TiO2 (mp-2657) | <1 0 1> | <1 0 0> | 321.4 |
TiO2 (mp-2657) | <1 1 1> | <1 1 0> | 227.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 316.5 |
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 |
---|---|---|---|
Li2CoCl4 (mp-677135) | 0.1417 | 1.649 | 3 |
Li2MnBr4 (mp-676308) | 0.1295 | 2.331 | 3 |
Li6Fe5O12 (mp-780188) | 0.3927 | 0.034 | 3 |
Li6Hf2O7 (mp-770805) | 0.3993 | 0.002 | 3 |
Li2(FeO2)3 (mp-763692) | 0.3819 | 0.061 | 3 |
Li6V2O5F2 (mp-764951) | 0.4151 | 0.094 | 4 |
Li4Fe3(NiO5)2 (mp-762764) | 0.4123 | 0.068 | 4 |
Li3Mn3NiO8 (mp-863850) | 0.3790 | 0.088 | 4 |
Li6Fe2O5F2 (mp-777253) | 0.3737 | 0.101 | 4 |
Li4V3Cr2O10 (mp-780925) | 0.4045 | 0.076 | 4 |
Ni6O7 (mp-767815) | 0.6028 | 0.057 | 2 |
Ni5O6 (mp-782702) | 0.4837 | 0.041 | 2 |
Ni5Cl6 (mp-1094110) | 0.3833 | 0.332 | 2 |
Ni6Cl7 (mp-1022720) | 0.5861 | 0.376 | 2 |
Ti9O8 (mp-32544) | 0.6439 | 0.162 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.5814 | 0.882 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-pointsNone |
U Values-- |
PseudopotentialsVASP PAW: Li_sv Mg_pv Br |
Final Energy/Atom-1.5923 eV |
Corrected Energy-44.5834 eV
-44.5834 eV = -44.5834 eV (uncorrected energy)
|
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)