Final Magnetic Moment5.000 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-2.445 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeO2 + LiF |
Band Gap1.839 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 MauguinP3m1 [164] |
Hall-P 3 2" |
Point Group3m |
Crystal Systemtrigonal |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.4 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 99.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 144.9 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 87.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.3 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 266.9 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.5 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.4 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 266.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.4 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 327.9 |
BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 223.6 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.6 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.0 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 175.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 266.9 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 144.9 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 172.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.6 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 215.2 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.4 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 205.9 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.6 |
KCl (mp-23193) | <1 1 0> | <1 1 0> | 223.6 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 1> | 218.5 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 335.6 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 223.6 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.6 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.5 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 305.1 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 1> | 224.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 320.3 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 218.5 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 266.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 236.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 144.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 175.4 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 205.9 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.0 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 160.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 258.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.7 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 160.2 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 301.2 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 86.1 |
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 |
---|---|---|---|
Mg4Mn9O13 (mp-767782) | 0.0741 | 0.036 | 3 |
Mg7Mn5O12 (mp-764245) | 0.0565 | 0.028 | 3 |
MgMnO2 (mp-1003856) | 0.0606 | 0.025 | 3 |
LiCuO2 (mp-25372) | 0.0582 | 0.074 | 3 |
MgMnO2 (mp-1080243) | 0.0505 | 0.025 | 3 |
Li4FeCu3O8 (mp-771812) | 0.0483 | 0.060 | 4 |
Li4Fe3CuO8 (mp-763924) | 0.0584 | 0.025 | 4 |
Li4Ti3CrO8 (mp-773275) | 0.0831 | 0.106 | 4 |
Li2MnO2F (mp-767107) | 0.0744 | 0.061 | 4 |
Li2VO2F (mp-764686) | 0.0167 | 0.003 | 4 |
VO (mp-714885) | 0.2053 | 0.029 | 2 |
PbS (mp-1057015) | 0.1826 | 0.000 | 2 |
KN (mp-1064647) | 0.1858 | 1.463 | 2 |
SrN (mp-1078609) | 0.1957 | 0.437 | 2 |
CsI (mp-1078801) | 0.1878 | 0.003 | 2 |
Hg (mp-982872) | 0.2252 | 0.020 | 1 |
Se (mp-7755) | 0.2628 | 0.182 | 1 |
Te (mp-10654) | 0.1978 | 0.044 | 1 |
Te (mp-105) | 0.2915 | 0.042 | 1 |
P (mp-53) | 0.2947 | 0.146 | 1 |
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-5.6814 eV |
Corrected Energy-76.4518 eV
-76.4518 eV = -68.1767 eV (uncorrected energy) - 5.4660 eV (MP Advanced Correction) - 2.8092 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)