Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingAFM |
Formation Energy / Atom-2.862 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.036 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. |
Density3.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeF4 + Fe2O3 + LiF |
Band Gap2.672 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 MauguinCc [9] |
HallC 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 135.7 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 316.6 |
GaAs (mp-2534) | <1 1 0> | <1 1 0> | 143.3 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 180.9 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 45.2 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 84.9 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 71.7 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 248.0 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 316.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 226.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 135.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 226.2 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 132.0 |
Te2W (mp-22693) | <0 1 1> | <1 0 1> | 169.8 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 271.4 |
Te2Mo (mp-602) | <1 0 0> | <1 0 0> | 215.2 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 271.4 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 90.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 90.5 |
BN (mp-984) | <1 0 0> | <1 0 1> | 254.7 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 45.2 |
LiNbO3 (mp-3731) | <1 1 0> | <0 1 0> | 124.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 271.4 |
Al (mp-134) | <1 0 0> | <0 0 1> | 316.6 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 84.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 135.7 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 1> | 84.9 |
LiGaO2 (mp-5854) | <1 1 1> | <0 0 1> | 271.4 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 316.6 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 316.6 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 143.5 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 316.6 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 226.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 135.7 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 45.2 |
LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 71.7 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 287.0 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 90.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 316.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 143.5 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.6 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 226.2 |
C (mp-66) | <1 0 0> | <0 0 1> | 226.2 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 215.2 |
ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 143.3 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 316.6 |
CdS (mp-672) | <1 0 1> | <1 0 1> | 254.7 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 287.0 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 143.3 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 287.0 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Ti2Fe4O9 (mp-691136) | 0.2381 | 0.553 | 3 |
TiNiO3 (mp-690546) | 0.2406 | 0.018 | 3 |
Ti3Fe7O15 (mp-705632) | 0.2263 | 0.517 | 3 |
AlCoO3 (mp-776216) | 0.2418 | 0.118 | 3 |
TiNiO3 (mp-691141) | 0.2235 | 0.052 | 3 |
Li3Co5OF11 (mp-763994) | 0.2215 | 0.095 | 4 |
Li3Mn5OF11 (mp-767196) | 0.2280 | 0.063 | 4 |
Li3Ni5OF11 (mp-766724) | 0.1960 | 0.114 | 4 |
Li2Co4OF8 (mp-765686) | 0.2035 | 0.643 | 4 |
Li2Fe4OF8 (mp-849951) | 0.1741 | 0.057 | 4 |
Fe2O3 (mp-777192) | 0.2768 | 0.732 | 2 |
V2O3 (mp-715514) | 0.3800 | 0.003 | 2 |
Rh2O3 (mp-613620) | 0.3909 | 0.024 | 2 |
Al2O3 (mp-776490) | 0.3912 | 0.048 | 2 |
V2O3 (mp-849288) | 0.3982 | 0.022 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.4704 | 0.083 | 5 |
Li4VFe(TeO6)2 (mp-761819) | 0.5428 | 0.060 | 5 |
Li4MnV2WO12 (mp-773239) | 0.5019 | 0.088 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.5518 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.5118 | 0.181 | 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-5.1814 eV |
Corrected Energy-173.2327 eV
Uncorrected energy = -155.4427 eV
Composition-based energy adjustment (-0.687 eV/atom x 2.0 atoms) = -1.3740 eV
Composition-based energy adjustment (-0.462 eV/atom x 16.0 atoms) = -7.3920 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -173.2327 eV
|
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)