Final Magnetic Moment5.006 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-1.425 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.061 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. |
Density4.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi19Ni23O42 + NiO + Li5NiO4 |
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 MauguinP4332 [212] |
HallP 4acd 2ab 3 |
Point Group432 |
Crystal Systemcubic |
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] |
---|---|---|---|
GaN (mp-804) | <1 0 1> | <1 0 0> | 210.8 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 281.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 281.0 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 281.0 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 70.3 |
Ag (mp-124) | <1 1 0> | <1 1 0> | 99.4 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 298.1 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 210.8 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 140.5 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 99.4 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 121.7 |
TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 281.0 |
Mg (mp-153) | <1 0 0> | <1 0 0> | 281.0 |
Mg (mp-153) | <1 0 1> | <1 0 0> | 210.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 70.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 99.4 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 298.1 |
C (mp-48) | <1 0 0> | <1 0 0> | 210.8 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 140.5 |
ZrO2 (mp-2858) | <1 1 0> | <1 0 0> | 281.0 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 140.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 1 1> | 243.4 |
Ag (mp-124) | <1 1 1> | <1 1 1> | 121.7 |
Al (mp-134) | <1 0 0> | <1 1 1> | 243.4 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 281.0 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 70.3 |
C (mp-66) | <1 1 0> | <1 1 0> | 198.7 |
Mg (mp-153) | <1 1 1> | <1 0 0> | 281.0 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 70.3 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 99.4 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 281.0 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 298.1 |
Ni (mp-23) | <1 1 1> | <1 0 0> | 210.8 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 281.0 |
Au (mp-81) | <1 0 0> | <1 0 0> | 70.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 99.4 |
Au (mp-81) | <1 1 1> | <1 1 1> | 121.7 |
C (mp-48) | <0 0 1> | <1 0 0> | 210.8 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 281.0 |
YAlO3 (mp-3792) | <1 1 0> | <1 0 0> | 281.0 |
SiC (mp-8062) | <1 1 0> | <1 1 0> | 298.1 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 0> | 298.1 |
MgF2 (mp-1249) | <0 0 1> | <1 0 0> | 281.0 |
ZnO (mp-2133) | <0 0 1> | <1 1 1> | 121.7 |
ZnO (mp-2133) | <1 1 1> | <1 0 0> | 281.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 0 0> | 70.3 |
MgAl2O4 (mp-3536) | <1 1 0> | <1 1 0> | 99.4 |
MgAl2O4 (mp-3536) | <1 1 1> | <1 1 1> | 121.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 281.0 |
Cu (mp-30) | <1 1 0> | <1 1 0> | 298.1 |
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 |
---|---|---|---|
Yb(BiTe2)2 (mp-677162) | 0.7394 | 0.094 | 3 |
Li5Mn4O8 (mp-772059) | 0.5827 | 0.071 | 3 |
LaYbS3 (mp-21106) | 0.7399 | 0.219 | 3 |
LaYbS3 (mp-562284) | 0.7349 | 0.219 | 3 |
Li5Cr4O8 (mp-850464) | 0.6108 | 0.093 | 3 |
Li5MnCr3O8 (mp-764183) | 0.3568 | 0.079 | 4 |
Li5V2Cr2O8 (mp-764149) | 0.3790 | 0.080 | 4 |
Li5MnV3O8 (mp-764142) | 0.3764 | 0.047 | 4 |
Li5Cr3NiO8 (mp-764140) | 0.3228 | 0.037 | 4 |
Li5Cr3FeO8 (mp-763916) | 0.4360 | 0.584 | 4 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Ni_pv O |
Final Energy/Atom-4.8356 eV |
Corrected Energy-385.9178 eV
-385.9178 eV = -328.8205 eV (uncorrected energy) - 34.6240 eV (MP Advanced Correction) - 22.4733 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)