Final Magnetic Moment2.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.075 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.308 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. |
Density3.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + Li5FeO4 + LiF |
Band Gap1.938 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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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> | <0 1 1> | 278.4 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 278.4 |
AlN (mp-661) | <1 0 0> | <0 1 1> | 139.2 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.6 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 214.5 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 249.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 208.8 |
GaAs (mp-2534) | <1 0 0> | <1 0 -1> | 307.8 |
GaAs (mp-2534) | <1 1 0> | <0 1 -1> | 187.1 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 261.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 183.9 |
GaN (mp-804) | <1 0 1> | <0 1 1> | 208.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 275.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 249.5 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 246.3 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 184.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 212.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 311.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 1 -1> | 187.1 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 1> | 278.4 |
DyScO3 (mp-31120) | <1 1 1> | <0 1 0> | 292.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 183.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 -1> | 307.8 |
ZnSe (mp-1190) | <1 1 0> | <0 1 -1> | 187.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 367.8 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 294.5 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 122.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 294.5 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 294.5 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 275.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 292.7 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 292.7 |
GaSe (mp-1943) | <0 0 1> | <1 -1 -1> | 327.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.2 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 292.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 367.8 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.2 |
BN (mp-984) | <1 0 1> | <1 -1 1> | 202.7 |
BN (mp-984) | <1 1 0> | <0 0 1> | 245.2 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 246.3 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 278.4 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 292.7 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 294.5 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 0> | 235.6 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.2 |
MoS2 (mp-1434) | <0 0 1> | <1 -1 1> | 202.7 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.2 |
Al (mp-134) | <1 1 0> | <0 0 1> | 306.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 -1 0> | 295.1 |
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 |
---|---|---|---|
Li4Mn5O10 (mp-763777) | 0.3019 | 0.052 | 3 |
Li6Zr2O7 (mp-5418) | 0.3001 | 0.000 | 3 |
Li6Hf2O7 (mp-770805) | 0.3087 | 0.002 | 3 |
Li6W2O9 (mp-767923) | 0.3301 | 0.055 | 3 |
Li8Nb2O9 (mp-28030) | 0.3169 | 0.000 | 3 |
Li6V2O5F2 (mp-764951) | 0.2018 | 0.136 | 4 |
Li6Mn2O5F2 (mp-767745) | 0.2814 | 0.076 | 4 |
Li6Mn2O5F2 (mp-767601) | 0.2829 | 0.180 | 4 |
Li6Mn2O5F2 (mp-767468) | 0.2978 | 0.079 | 4 |
Li4V3Cr2O10 (mp-780925) | 0.2966 | 0.075 | 4 |
Ni6O7 (mp-767815) | 0.5826 | 0.047 | 2 |
Ni5O6 (mp-782702) | 0.4950 | 0.041 | 2 |
Fe10O11 (mp-764330) | 0.5847 | 0.057 | 2 |
Ni5Cl6 (mp-1094110) | 0.4217 | 0.332 | 2 |
Ni6Cl7 (mp-1022720) | 0.5601 | 0.376 | 2 |
Li6Mn3Cr2Fe3O16 (mp-861553) | 0.4100 | 0.882 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv O F |
Final Energy/Atom-5.2077 eV |
Corrected Energy-174.1859 eV
-174.1859 eV = -156.2310 eV (uncorrected energy) - 10.9320 eV (MP Advanced Correction) - 7.0229 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)