Final Magnetic Moment5.001 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-2.183 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. |
Density2.58 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5FeO4 + Li2O + LiF |
Band Gap2.712 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 [1] |
HallP 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 231.3 |
LaAlO3 (mp-2920) | <1 0 0> | <0 1 1> | 218.9 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 0> | 231.3 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 175.1 |
AlN (mp-661) | <1 0 0> | <0 1 0> | 144.6 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 144.6 |
AlN (mp-661) | <1 1 0> | <1 -1 -1> | 137.7 |
AlN (mp-661) | <1 1 1> | <0 1 -1> | 201.5 |
CeO2 (mp-20194) | <1 0 0> | <0 1 1> | 87.6 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 288.2 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 131.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 144.6 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 355.1 |
BaF2 (mp-1029) | <1 1 0> | <0 1 -1> | 268.7 |
GaN (mp-804) | <0 0 1> | <1 -1 -1> | 206.6 |
GaN (mp-804) | <1 0 0> | <1 0 -1> | 150.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 134.3 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 87.6 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 209.6 |
SiO2 (mp-6930) | <0 0 1> | <1 -1 -1> | 241.0 |
SiO2 (mp-6930) | <1 0 0> | <0 1 -1> | 201.5 |
SiO2 (mp-6930) | <1 0 1> | <0 1 0> | 202.4 |
SiO2 (mp-6930) | <1 1 0> | <0 1 -1> | 235.1 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 1> | 316.6 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 288.2 |
KCl (mp-23193) | <1 1 0> | <1 -1 0> | 274.3 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 157.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 1> | 43.8 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 218.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 183.4 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 213.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 131.4 |
DyScO3 (mp-31120) | <1 1 1> | <1 1 0> | 212.7 |
InAs (mp-20305) | <1 0 0> | <1 0 -1> | 150.3 |
InAs (mp-20305) | <1 1 0> | <0 1 -1> | 268.7 |
InAs (mp-20305) | <1 1 1> | <0 1 0> | 346.9 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 131.4 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 231.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 78.6 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 157.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 0> | 274.3 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 309.8 |
CdS (mp-672) | <1 0 0> | <1 1 -1> | 143.7 |
CdS (mp-672) | <1 0 1> | <0 1 1> | 131.4 |
CdS (mp-672) | <1 1 0> | <1 -1 0> | 243.8 |
CdS (mp-672) | <1 1 1> | <1 1 1> | 206.4 |
LiNbO3 (mp-3731) | <0 0 1> | <1 -1 -1> | 309.8 |
LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 131.0 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 -1 -1> | 309.8 |
MoS2 (mp-1434) | <0 0 1> | <0 1 -1> | 201.5 |
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.
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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Ni2S3 (mp-849803) | 0.6197 | 0.096 | 3 |
Sr3InP3 (mp-616026) | 0.6231 | 0.000 | 3 |
Zr2N2O (mp-776273) | 0.6385 | 0.066 | 3 |
Na2In2Sb3 (mp-541692) | 0.5630 | 0.014 | 3 |
Ca3InP3 (mp-614572) | 0.5718 | 0.000 | 3 |
Li8NiO5F (mp-764897) | 0.3715 | 0.055 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.5515 | 0.085 | 4 |
Li7Co(OF)3 (mp-763913) | 0.5089 | 0.101 | 4 |
Li8MnO5F (mp-767026) | 0.4104 | 0.027 | 4 |
Li8CoO5F (mp-853169) | 0.3660 | 0.062 | 4 |
Nd2O3 (mp-556995) | 0.5873 | 0.028 | 2 |
Pr2O3 (mp-555159) | 0.5880 | 0.026 | 2 |
La2O3 (mp-557691) | 0.6084 | 0.030 | 2 |
Pm2O3 (mp-556584) | 0.5814 | 0.031 | 2 |
Sm2O3 (mp-1745) | 0.6021 | 0.032 | 2 |
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-5.0931 eV |
Corrected Energy-82.6410 eV
-82.6410 eV = -76.3966 eV (uncorrected energy) - 3.5114 eV (MP Anion Correction) - 2.7330 eV (MP Advanced 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)