Final Magnetic Moment2.375 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-2.418 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.067 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. |
Density2.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + FePO4 |
Band Gap2.141 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 MauguinPc [7] |
HallP 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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 70.5 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 297.8 |
LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 127.6 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 273.6 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 340.3 |
AlN (mp-661) | <1 0 1> | <1 1 0> | 159.0 |
AlN (mp-661) | <1 1 0> | <1 0 -1> | 54.7 |
AlN (mp-661) | <1 1 1> | <1 0 0> | 232.9 |
CeO2 (mp-20194) | <1 0 0> | <1 0 1> | 211.4 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 42.5 |
CeO2 (mp-20194) | <1 1 1> | <0 1 1> | 154.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 193.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 170.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 212.7 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 297.8 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 297.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 85.1 |
GaN (mp-804) | <1 1 1> | <0 1 1> | 154.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 340.3 |
SiO2 (mp-6930) | <1 0 0> | <1 0 -1> | 54.7 |
SiO2 (mp-6930) | <1 0 1> | <1 0 -1> | 273.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 46.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 170.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 93.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 42.5 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 -1> | 54.7 |
DyScO3 (mp-31120) | <1 0 1> | <1 1 -1> | 169.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 127.6 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 -1> | 218.9 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 170.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 340.3 |
SiC (mp-7631) | <0 0 1> | <1 0 -1> | 164.1 |
SiC (mp-7631) | <1 0 0> | <0 0 1> | 297.8 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 297.8 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 85.1 |
SiC (mp-7631) | <1 1 1> | <1 0 -1> | 164.1 |
ZnSe (mp-1190) | <1 1 0> | <0 1 0> | 193.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 279.5 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 231.6 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 1> | 231.6 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 340.3 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 297.8 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 232.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 297.8 |
CdS (mp-672) | <1 1 0> | <1 1 -1> | 253.5 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 279.5 |
LiF (mp-1138) | <1 1 0> | <0 1 0> | 193.2 |
LiF (mp-1138) | <1 1 1> | <0 1 1> | 231.6 |
MgO (mp-1265) | <1 0 0> | <1 1 1> | 286.4 |
MgO (mp-1265) | <1 1 0> | <1 1 -1> | 253.5 |
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 |
---|---|---|---|
Li3Cr(PO4)2 (mp-767635) | 0.6653 | 0.137 | 4 |
LiCuPO4 (mp-769278) | 0.6851 | 0.091 | 4 |
LiCr2(PO4)2 (mp-767139) | 0.5782 | 0.085 | 4 |
LiMn2(PO4)2 (mp-767074) | 0.4635 | 0.263 | 4 |
LiNiPO4 (mp-762001) | 0.7058 | 0.086 | 4 |
RbLiVPO5 (mp-763827) | 0.7237 | 0.167 | 5 |
BaAlSi5N7O2 (mp-706268) | 0.7441 | 0.730 | 5 |
Li2ZrFe(PO4)3 (mp-706279) | 0.7322 | 0.303 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Li_sv Fe_pv P O |
Final Energy/Atom-6.9034 eV |
Corrected Energy-201.6575 eV
-201.6575 eV = -179.4889 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)
|
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)