Final Magnetic Moment4.999 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 / Atom0.111 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. |
Density2.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi5FeO4 + LiF |
Band Gap2.711 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 MauguinP21 [4] |
HallP 2yb |
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> | 50.9 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 1> | 253.1 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 0> | 280.9 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 152.8 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 253.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 192.3 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 165.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 207.5 |
CeO2 (mp-20194) | <1 1 0> | <0 1 1> | 160.8 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 50.9 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 48.1 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 331.6 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 321.5 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 284.2 |
BaF2 (mp-1029) | <1 1 0> | <1 0 1> | 168.7 |
GaN (mp-804) | <0 0 1> | <1 0 1> | 253.1 |
GaN (mp-804) | <1 0 0> | <1 0 0> | 50.9 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 213.2 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 203.7 |
GaN (mp-804) | <1 1 1> | <1 0 -1> | 207.5 |
SiO2 (mp-6930) | <0 0 1> | <0 1 0> | 355.3 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 213.2 |
KCl (mp-23193) | <1 1 0> | <1 0 1> | 168.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 152.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 168.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 203.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 192.3 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 144.2 |
SiO2 (mp-6930) | <1 1 0> | <1 1 0> | 280.9 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 284.2 |
InAs (mp-20305) | <1 0 0> | <1 1 1> | 262.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 1 0> | 165.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 50.9 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 311.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 203.7 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 321.5 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 262.9 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 213.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 336.5 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 336.5 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 311.2 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 214.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 203.7 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 321.5 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 203.7 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 305.6 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 192.3 |
Ag (mp-124) | <1 0 0> | <1 1 0> | 280.9 |
Ag (mp-124) | <1 1 0> | <0 1 1> | 214.3 |
TePb (mp-19717) | <1 0 0> | <1 0 -1> | 259.3 |
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 |
---|---|---|---|
Zr2N2O (mp-775863) | 0.6724 | 0.071 | 3 |
Li3MnF5 (mp-779355) | 0.6293 | 0.104 | 3 |
Hf2N2O (mp-760052) | 0.6116 | 0.100 | 3 |
CsLi3Br4 (mp-580554) | 0.6343 | 0.050 | 3 |
Gd3YO6 (mp-755650) | 0.5134 | 0.095 | 3 |
Li7VO5F (mp-764775) | 0.6752 | 0.067 | 4 |
Li7Mn(OF)3 (mp-764343) | 0.6307 | 0.085 | 4 |
Li6MnO4F (mp-767576) | 0.3190 | 0.084 | 4 |
Li7Co(OF)3 (mp-763913) | 0.6791 | 0.101 | 4 |
Li6VO4F (mp-766157) | 0.2894 | 0.099 | 4 |
Al4C3 (mp-632442) | 0.6790 | 0.407 | 2 |
Ho2O3 (mp-558336) | 0.7009 | 0.046 | 2 |
Lu2O3 (mp-556477) | 0.6979 | 0.057 | 2 |
Tm2O3 (mp-556253) | 0.6927 | 0.051 | 2 |
Er2O3 (mp-2460) | 0.6971 | 0.048 | 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-5.1489 eV |
Corrected Energy-134.6577 eV
-134.6577 eV = -123.5734 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.4660 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)