Final Magnetic Moment10.001 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-2.167 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.023 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. |
Density4.21 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3CrO4 + NiO + LiCrO2 |
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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 231.9 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 142.9 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 302.5 |
AlN (mp-661) | <1 1 0> | <1 -1 0> | 268.3 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 197.5 |
CeO2 (mp-20194) | <1 0 0> | <1 1 0> | 210.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 231.9 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 242.0 |
BaF2 (mp-1029) | <1 0 0> | <0 1 1> | 272.1 |
BaF2 (mp-1029) | <1 1 0> | <1 -1 -1> | 280.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 145.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 260.9 |
GaN (mp-804) | <1 0 1> | <1 0 -1> | 214.4 |
GaN (mp-804) | <1 1 0> | <0 1 0> | 317.8 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 289.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 87.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 317.8 |
SiO2 (mp-6930) | <1 0 1> | <1 0 1> | 249.6 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 318.9 |
KCl (mp-23193) | <1 0 0> | <1 -1 -1> | 280.7 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 242.0 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 202.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 -1> | 329.1 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 249.6 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 158.9 |
CdS (mp-672) | <1 1 1> | <1 1 0> | 210.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 116.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 121.0 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 211.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 231.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 289.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 231.9 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 -1> | 285.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 260.9 |
YVO4 (mp-19133) | <1 0 0> | <0 1 -1> | 329.1 |
YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 264.9 |
TePb (mp-19717) | <1 0 0> | <1 1 1> | 133.9 |
InAs (mp-20305) | <1 0 0> | <0 1 1> | 272.1 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 260.9 |
Te2Mo (mp-602) | <0 0 1> | <1 1 0> | 210.8 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 231.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 242.0 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 318.9 |
CdS (mp-672) | <1 1 0> | <0 1 -1> | 263.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 263.3 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 289.9 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 318.9 |
BN (mp-984) | <1 0 1> | <0 0 1> | 145.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 260.9 |
BN (mp-984) | <1 1 1> | <1 0 0> | 242.0 |
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 |
---|---|---|---|
LiCoO2 (mp-853240) | 0.1302 | 0.037 | 3 |
Li5V7O12 (mp-764746) | 0.1303 | 0.052 | 3 |
Li5Fe11O16 (mp-762692) | 0.1058 | 0.042 | 3 |
Li5Fe11O16 (mp-768075) | 0.1658 | 0.020 | 3 |
LiCoO2 (mp-1097885) | 0.1530 | 0.043 | 3 |
Li4AlCr3O8 (mp-771377) | 0.0967 | 0.013 | 4 |
Li4AlCr3O8 (mp-770311) | 0.1071 | 0.013 | 4 |
Li4AlCr3O8 (mp-770240) | 0.1007 | 0.013 | 4 |
Li4AlCr3O8 (mp-770091) | 0.1076 | 0.013 | 4 |
Li4Cr3NiO8 (mp-770046) | 0.1079 | 0.017 | 4 |
Te2Au (mp-1662) | 0.3251 | 0.018 | 2 |
LiTe3 (mp-27466) | 0.2761 | 0.009 | 2 |
Bi2Te3 (mp-568390) | 0.3055 | 0.248 | 2 |
In2Se3 (mp-1068548) | 0.2929 | 0.530 | 2 |
In2Se3 (mp-20830) | 0.2835 | 0.530 | 2 |
Na6MnNi3(SbO6)2 (mp-1094109) | 0.4946 | 0.005 | 5 |
Hg (mp-982872) | 0.4841 | 0.020 | 1 |
Sb (mp-632286) | 0.4215 | 0.059 | 1 |
Te (mp-570459) | 0.4666 | 0.044 | 1 |
Te (mp-10654) | 0.5188 | 0.047 | 1 |
Te (mp-105) | 0.4198 | 0.047 | 1 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVNi: 6.2 eV |
PseudopotentialsVASP PAW: Li_sv Cr_pv Ni_pv O |
Final Energy/Atom-6.4254 eV |
Corrected Energy-233.2563 eV
-233.2563 eV = -205.6137 eV (uncorrected energy) - 16.4060 eV (MP Advanced Correction) - 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)