Final Magnetic Moment2.010 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-1.305 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiO8 + Fe2NiO4 + Li(NiO2)2 + Li2NiO3 |
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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <1 1 1> | 263.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 172.9 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 198.8 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 216.1 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 306.9 |
CeO2 (mp-20194) | <1 1 0> | <0 1 0> | 308.9 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 197.3 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 154.4 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 217.0 |
BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 65.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 257.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 302.5 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 154.4 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 144.7 |
SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 65.8 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 216.1 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 144.7 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 256.8 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 144.7 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 302.5 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 281.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 1> | 224.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 1> | 280.6 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 154.4 |
InAs (mp-20305) | <1 1 1> | <1 1 1> | 65.8 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 144.7 |
KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 197.3 |
CdS (mp-672) | <0 0 1> | <1 1 1> | 197.3 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 208.4 |
LiF (mp-1138) | <1 1 1> | <1 1 1> | 197.3 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 257.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 156.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 1 0> | 289.4 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 263.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 172.9 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 308.9 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 217.0 |
BN (mp-984) | <0 0 1> | <1 1 1> | 65.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 345.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 112.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 1 1> | 197.3 |
CdS (mp-672) | <1 0 1> | <1 -1 0> | 222.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 259.3 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 345.7 |
Te2W (mp-22693) | <0 0 1> | <0 1 1> | 112.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 263.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 0> | 289.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 345.7 |
Al (mp-134) | <1 1 1> | <1 1 1> | 197.3 |
LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 131.5 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li5Fe5O12 (mp-762602) | 0.1711 | 0.695 | 3 |
Li5Cr5O12 (mp-762528) | 0.2371 | 0.103 | 3 |
Li3V7O12 (mp-762285) | 0.2079 | 0.078 | 3 |
Li5V5O12 (mp-762939) | 0.2298 | 0.156 | 3 |
Li2Mn2FeO6 (mp-763799) | 0.1577 | 0.058 | 4 |
Li3Cr2Fe5O12 (mp-780009) | 0.1796 | 0.967 | 4 |
Li2Mn(FeO3)2 (mp-762835) | 0.1778 | 0.071 | 4 |
Li3Mn5(NiO6)2 (mp-762753) | 0.1708 | 0.099 | 4 |
Li2Fe2CuO6 (mp-849448) | 0.1877 | 0.075 | 4 |
Ni6O7 (mp-767815) | 0.3167 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.2486 | 0.041 | 2 |
V6C5 (mp-28731) | 0.3735 | 0.000 | 2 |
Ni5Cl6 (mp-1094110) | 0.3462 | 0.332 | 2 |
Ni6Cl7 (mp-1022720) | 0.3229 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.3929 | 0.882 | 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-5.1471 eV |
Corrected Energy-203.6784 eV
-203.6784 eV = -169.8542 eV (uncorrected energy) - 21.1830 eV (MP Advanced Correction) - 12.6412 eV (MP Anion Correction)
|
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)