Final Magnetic Moment20.000 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-2.304 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.078 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. |
Density4.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFeO + LiF + FeF2 |
Band Gap1.607 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 MauguinCm [8] |
HallC 2y |
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.
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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] |
---|---|---|---|
BaF2 (mp-1029) | <1 1 1> | <1 0 -1> | 276.4 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 318.6 |
SiO2 (mp-6930) | <1 1 0> | <1 1 -1> | 237.1 |
KCl (mp-23193) | <1 1 0> | <1 0 -1> | 55.3 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 169.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 207.3 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 -1> | 316.2 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 203.2 |
InAs (mp-20305) | <1 0 0> | <1 1 -1> | 79.0 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 199.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 159.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 135.5 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 318.6 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 67.7 |
AlN (mp-661) | <1 0 0> | <1 0 -1> | 276.4 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 158.1 |
AlN (mp-661) | <1 1 0> | <0 1 1> | 264.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 165.9 |
Te2W (mp-22693) | <1 0 0> | <1 0 1> | 96.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 159.3 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 39.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 -1> | 55.3 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 119.5 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 199.1 |
Te2Mo (mp-602) | <1 1 0> | <1 0 1> | 96.4 |
Ag (mp-124) | <1 0 0> | <1 1 -1> | 158.1 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 278.7 |
GaN (mp-804) | <1 0 0> | <0 1 0> | 169.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 135.5 |
GaN (mp-804) | <1 1 1> | <1 0 0> | 159.3 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 199.1 |
SiO2 (mp-6930) | <1 1 1> | <0 1 1> | 264.6 |
KCl (mp-23193) | <1 0 0> | <1 0 0> | 39.8 |
KCl (mp-23193) | <1 1 1> | <1 0 -1> | 276.4 |
GaSe (mp-1943) | <0 0 1> | <1 0 0> | 358.4 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 331.7 |
InAs (mp-20305) | <1 1 0> | <1 0 -1> | 55.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 338.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 1 -1> | 237.1 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 226.0 |
Te2W (mp-22693) | <0 0 1> | <1 0 -1> | 110.6 |
Te2W (mp-22693) | <1 0 1> | <1 0 1> | 96.4 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 278.7 |
MoS2 (mp-1434) | <1 0 1> | <1 0 -1> | 276.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 135.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 1> | 192.8 |
TePb (mp-19717) | <1 0 0> | <0 1 0> | 169.5 |
LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 159.3 |
Ag (mp-124) | <1 1 0> | <1 0 -1> | 221.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 -1> | 276.4 |
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 |
---|---|---|---|
Li2UO4 (mp-9607) | 0.3006 | 0.000 | 3 |
Mn2GeSe4 (mp-640047) | 0.2800 | 0.000 | 3 |
Ba2Na2O3 (mp-752395) | 0.3074 | 0.080 | 3 |
Li2ZnCl4 (mp-23416) | 0.3048 | 0.013 | 3 |
Zn(GaS2)2 (mp-1094013) | 0.2952 | 0.144 | 3 |
Li3Fe9O5F11 (mp-853266) | 0.2190 | 0.097 | 4 |
LiFe2OF3 (mp-775178) | 0.2563 | 0.091 | 4 |
LiCo2OF3 (mp-765692) | 0.2423 | 0.299 | 4 |
LiCo5O3F5 (mp-763930) | 0.2108 | 0.084 | 4 |
Si3N4 (mp-641539) | 0.3253 | 0.288 | 2 |
MnP4 (mp-755453) | 0.3752 | 0.069 | 2 |
Ge3N4 (mp-641541) | 0.3680 | 0.208 | 2 |
Mn3N4 (mp-1080204) | 0.4021 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.3429 | 0.226 | 2 |
Li4Ti3Ni3(SbO8)2 (mp-775755) | 0.3128 | 0.056 | 5 |
Li4Mn3Cr2Sn3O16 (mp-775655) | 0.3102 | 0.064 | 5 |
Li4Ti3Co3(SbO8)2 (mp-773988) | 0.3031 | 0.041 | 5 |
Li4Mn2Fe3Ni3O16 (mp-766768) | 0.2910 | 0.078 | 5 |
Li4Mn3Nb3(SnO8)2 (mp-763863) | 0.2984 | 0.095 | 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-5.9060 eV |
Corrected Energy-98.3353 eV
Uncorrected energy = -82.6843 eV
Composition-based energy adjustment (-0.687 eV/atom x 3.0 atoms) = -2.0610 eV
Composition-based energy adjustment (-0.462 eV/atom x 5.0 atoms) = -2.3100 eV
Composition-based energy adjustment (-2.256 eV/atom x 5.0 atoms) = -11.2800 eV
Corrected energy = -98.3353 eV
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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)