Final Magnetic Moment7.000 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-2.538 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.014 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. |
Density3.48 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi8MnFe7(PO4)8 + Li16Mn15Fe(PO4)16 + LiCoPO4 |
Band Gap2.459 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 MauguinPm [6] |
HallP 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.
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 0 1> | <0 0 1> | 127.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 254.1 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 254.1 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 317.6 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 190.6 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 107.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 254.1 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 215.6 |
Te2W (mp-22693) | <0 1 0> | <0 1 1> | 162.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 317.6 |
Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 87.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 1> | 162.0 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 317.6 |
Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 190.6 |
Te2Mo (mp-602) | <1 1 1> | <1 1 1> | 184.0 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 254.1 |
Ag (mp-124) | <1 1 0> | <0 1 0> | 149.1 |
BN (mp-984) | <0 0 1> | <0 0 1> | 317.6 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 190.6 |
LiNbO3 (mp-3731) | <1 0 0> | <0 1 0> | 149.1 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 317.6 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 261.1 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 215.6 |
SiC (mp-7631) | <1 0 0> | <1 1 1> | 184.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 190.6 |
SiC (mp-7631) | <1 1 0> | <0 1 1> | 162.0 |
LiTaO3 (mp-3666) | <1 0 0> | <0 1 0> | 149.1 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 1> | 215.6 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 127.0 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 261.1 |
TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 317.6 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 1> | 162.0 |
C (mp-66) | <1 1 0> | <1 0 1> | 107.8 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 317.6 |
KP(HO2)2 (mp-23959) | <0 0 1> | <0 1 0> | 149.1 |
PbS (mp-21276) | <1 0 0> | <1 0 1> | 107.8 |
PbS (mp-21276) | <1 1 0> | <0 1 0> | 149.1 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 149.1 |
Ni (mp-23) | <1 1 0> | <0 0 1> | 317.6 |
PbSe (mp-2201) | <1 0 0> | <0 0 1> | 190.6 |
SiC (mp-11714) | <1 0 0> | <0 0 1> | 63.5 |
Ga2O3 (mp-886) | <1 0 0> | <1 0 1> | 107.8 |
Ga2O3 (mp-886) | <1 0 1> | <1 1 1> | 184.0 |
CdSe (mp-2691) | <1 0 0> | <0 0 1> | 190.6 |
ZrO2 (mp-2858) | <0 1 1> | <0 0 1> | 317.6 |
ZrO2 (mp-2858) | <1 1 -1> | <0 0 1> | 317.6 |
YAlO3 (mp-3792) | <0 1 0> | <0 0 1> | 317.6 |
YAlO3 (mp-3792) | <0 1 1> | <0 0 1> | 190.6 |
YAlO3 (mp-3792) | <1 0 0> | <0 0 1> | 317.6 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 190.6 |
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 |
---|---|---|---|
V2SiO4 (mp-772381) | 0.2478 | 0.000 | 3 |
Mn2SiO4 (mp-18928) | 0.1985 | 0.000 | 3 |
Fe2SiO4 (mp-510587) | 0.2472 | 0.000 | 3 |
Ca2GeO4 (mp-560647) | 0.2597 | 0.000 | 3 |
Ca2SiO4 (mp-4481) | 0.2483 | 0.000 | 3 |
Li3Fe(PO4)2 (mp-773399) | 0.1278 | 0.012 | 4 |
LiNiPO4 (mp-763217) | 0.1135 | 0.050 | 4 |
LiCoPO4 (mp-18915) | 0.1229 | 0.057 | 4 |
LiFePO4 (mp-19017) | 0.1308 | 0.000 | 4 |
LiMgPO4 (mp-9625) | 0.1366 | 0.000 | 4 |
Fe3O4 (mp-715491) | 0.6951 | 0.017 | 2 |
Cr3N4 (mp-1014379) | 0.6959 | 0.105 | 2 |
Mn3N4 (mp-1080204) | 0.6661 | 0.172 | 2 |
Cr3N4 (mp-1014358) | 0.5861 | 0.226 | 2 |
Fe3O4 (mp-650112) | 0.6726 | 0.060 | 2 |
Li2MnFe(PO4)2 (mp-775189) | 0.0766 | 0.020 | 5 |
Li4Mn3Co(PO4)4 (mp-762022) | 0.0689 | 0.015 | 5 |
Li2MnCo(PO4)2 (mp-769723) | 0.0708 | 0.022 | 5 |
Li2MnFe(PO4)2 (mp-778307) | 0.0761 | 0.012 | 5 |
Li4Fe3Ni(PO4)4 (mp-771063) | 0.0634 | 0.214 | 5 |
Li3MnFeCo(PO4)3 (mp-764931) | 0.0335 | 0.017 | 6 |
Li3MnFeCo(PO4)3 (mp-764708) | 0.0418 | 0.028 | 6 |
Li3MnFeCo(PO4)3 (mp-764869) | 0.0409 | 0.032 | 6 |
Li3MnFeCo(PO4)3 (mp-764870) | 0.0464 | 0.466 | 6 |
Li3MnFeCo(PO4)3 (mp-764867) | 0.0470 | 0.031 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV Co: 3.32 eV |
PseudopotentialsVASP PAW: Li_sv Mn_pv Fe_pv Co P O |
Final Energy/Atom-6.8888 eV |
Corrected Energy-633.8832 eV
Uncorrected energy = -578.6592 eV
Composition-based energy adjustment (-0.687 eV/atom x 48.0 atoms) = -32.9760 eV
Composition-based energy adjustment (-1.668 eV/atom x 4.0 atoms) = -6.6720 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Composition-based energy adjustment (-1.638 eV/atom x 4.0 atoms) = -6.5520 eV
Corrected energy = -633.8832 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)