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 OrderingFiM |
Formation Energy / Atom-2.414 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.707 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. |
Density3.75 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFeF4 + Fe2O3 + LiF |
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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
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.
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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> | <1 0 0> | 345.7 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 -1> | 216.4 |
AlN (mp-661) | <0 0 1> | <1 1 0> | 237.2 |
AlN (mp-661) | <1 0 0> | <1 0 0> | 345.7 |
AlN (mp-661) | <1 0 1> | <1 0 0> | 192.1 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 54.1 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 55.0 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 115.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 162.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 307.3 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 153.6 |
GaN (mp-804) | <1 0 1> | <1 1 -1> | 263.3 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 234.0 |
GaN (mp-804) | <1 1 1> | <1 1 0> | 237.2 |
SiO2 (mp-6930) | <0 0 1> | <1 0 -1> | 270.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 -1> | 324.5 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 234.0 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 153.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 -1> | 216.4 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 153.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 1 0> | 276.5 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 270.4 |
InAs (mp-20305) | <1 1 1> | <0 1 1> | 265.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 276.5 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 345.7 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 216.4 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 268.9 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 230.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 268.9 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 216.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 330.2 |
CdS (mp-672) | <0 0 1> | <1 0 0> | 268.9 |
CdS (mp-672) | <1 0 0> | <1 0 -1> | 270.4 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 192.1 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 307.3 |
YVO4 (mp-19133) | <0 0 1> | <1 0 0> | 153.6 |
YVO4 (mp-19133) | <1 1 0> | <1 0 -1> | 324.5 |
YVO4 (mp-19133) | <1 1 1> | <1 0 -1> | 162.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 268.9 |
GaSe (mp-1943) | <1 0 0> | <1 1 1> | 208.4 |
BN (mp-984) | <0 0 1> | <1 1 -1> | 87.8 |
BN (mp-984) | <1 0 1> | <1 0 -1> | 162.3 |
BN (mp-984) | <1 1 0> | <1 1 -1> | 263.3 |
BN (mp-984) | <1 1 1> | <1 0 0> | 345.7 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 0> | 192.1 |
LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 76.8 |
LiNbO3 (mp-3731) | <1 0 1> | <1 0 -1> | 162.3 |
LiNbO3 (mp-3731) | <1 1 1> | <1 1 -1> | 263.3 |
Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 268.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 307.3 |
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 |
---|---|---|---|
Cr14MoO24 (mp-691148) | 0.4075 | 0.068 | 3 |
Al2CrO5 (mp-773505) | 0.3364 | 0.033 | 3 |
LiV2F5 (mp-765873) | 0.2999 | 0.303 | 3 |
LiMnF3 (mp-765457) | 0.4697 | 0.040 | 3 |
LiMn4O8 (mp-1004762) | 0.4792 | 0.035 | 3 |
LiMn2O2F3 (mp-767005) | 0.3264 | 0.040 | 4 |
Li2Fe2OF6 (mp-777626) | 0.4204 | 0.474 | 4 |
LiV3CrO8 (mp-769589) | 0.4800 | 0.093 | 4 |
PrZn(MoO3)2 (mvc-9671) | 0.4700 | 0.178 | 4 |
LiV2O2F3 (mp-765244) | 0.1748 | 0.215 | 4 |
Ti11O18 (mp-760747) | 0.3511 | 0.018 | 2 |
V3O5 (mp-542441) | 0.3864 | 0.029 | 2 |
Ti3O5 (mp-556754) | 0.3765 | 0.013 | 2 |
Ti5O8 (mp-759920) | 0.3776 | 0.012 | 2 |
Ti4O7 (mp-558097) | 0.4069 | 0.007 | 2 |
Li4CrSb(WO6)2 (mp-764950) | 0.5691 | 0.036 | 5 |
Li4CrTe(WO6)2 (mp-777147) | 0.5324 | 0.168 | 5 |
Li4CrSb(TeO6)2 (mp-781050) | 0.5776 | 0.048 | 5 |
Li4FeBi(TeO6)2 (mp-776005) | 0.5813 | 0.036 | 5 |
Li4FeSb(WO6)2 (mp-767012) | 0.5825 | 3.405 | 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-5.0821 eV |
Corrected Energy-95.0550 eV
-95.0550 eV = -81.3138 eV (uncorrected energy) - 10.9320 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)