Final Magnetic Moment28.000 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-1.896 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.066 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiNiO2 |
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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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) | <1 0 0> | <1 0 -1> | 283.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.5 |
AlN (mp-661) | <1 1 1> | <1 0 -1> | 283.0 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 316.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 225.8 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 273.3 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 225.8 |
SiO2 (mp-6930) | <1 0 1> | <1 1 0> | 103.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 316.1 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 225.8 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 135.5 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 106.2 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 283.0 |
CdS (mp-672) | <1 1 0> | <1 1 0> | 103.4 |
LiF (mp-1138) | <1 1 0> | <1 1 1> | 118.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 90.3 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 153.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 270.9 |
YVO4 (mp-19133) | <1 0 1> | <0 1 0> | 205.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 270.9 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 270.9 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 270.9 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 135.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.3 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 205.2 |
AlN (mp-661) | <1 0 1> | <0 1 1> | 273.3 |
BN (mp-984) | <0 0 1> | <1 0 -1> | 283.0 |
BN (mp-984) | <1 0 0> | <0 1 0> | 153.9 |
BN (mp-984) | <1 1 0> | <0 0 1> | 135.5 |
BN (mp-984) | <1 1 1> | <0 0 1> | 135.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.1 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 225.8 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 45.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 153.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 135.5 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 205.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.2 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 106.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 225.8 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 135.5 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 270.9 |
Al (mp-134) | <1 0 0> | <0 0 1> | 316.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 307.8 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 225.8 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 135.5 |
LiGaO2 (mp-5854) | <1 0 0> | <1 0 -1> | 283.0 |
LiGaO2 (mp-5854) | <1 1 1> | <1 0 0> | 269.2 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 212.4 |
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 |
---|---|---|---|
Li5Fe3O8 (mp-780216) | 0.4711 | 0.483 | 3 |
Li5CuF6 (mp-760782) | 0.3960 | 0.106 | 3 |
Na11U5O16 (mp-504540) | 0.4764 | 0.088 | 3 |
Na2TbO3 (mp-34492) | 0.4751 | 0.091 | 3 |
Li2NbS3 (mp-769050) | 0.4625 | 0.062 | 3 |
Li6Fe5WO12 (mp-764894) | 0.3846 | 0.082 | 4 |
Li6TiFe5O12 (mp-868572) | 0.2802 | 0.053 | 4 |
Li6Fe5CoO12 (mp-763920) | 0.2761 | 0.041 | 4 |
Li6VFe5O12 (mp-863880) | 0.2379 | 0.074 | 4 |
Li6Cr5CuO12 (mp-766740) | 0.1455 | 0.048 | 4 |
NaTe3 (mp-28478) | 0.6238 | 0.000 | 2 |
FeO (mp-756436) | 0.6050 | 0.146 | 2 |
MoC (mp-15798) | 0.5987 | 0.255 | 2 |
TiS (mp-557762) | 0.5815 | 0.139 | 2 |
BaO (mp-776658) | 0.4902 | 0.019 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.6024 | 0.139 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv Ni_pv O |
Final Energy/Atom-5.8416 eV |
Corrected Energy-162.2627 eV
Uncorrected energy = -140.1977 eV
Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV
Composition-based energy adjustment (-2.256 eV/atom x 5.0 atoms) = -11.2800 eV
Composition-based energy adjustment (-2.541 eV/atom x 1.0 atoms) = -2.5410 eV
Corrected energy = -162.2627 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)