Final Magnetic Moment10.000 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-2.548 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.012 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. |
Density2.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + Li3PO4 |
Band Gap2.498 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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 1 0> | <0 1 1> | 243.7 |
BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 227.8 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 62.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 268.6 |
SiO2 (mp-6930) | <1 0 0> | <1 1 1> | 166.5 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 313.0 |
SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 151.9 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 105.0 |
KCl (mp-23193) | <1 1 0> | <0 1 0> | 227.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 152.8 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 75.9 |
InAs (mp-20305) | <1 1 0> | <1 0 1> | 105.0 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 62.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 210.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 250.4 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 62.6 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 227.8 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 303.7 |
LiF (mp-1138) | <1 1 0> | <1 0 1> | 210.0 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 250.4 |
Te2W (mp-22693) | <0 1 0> | <1 0 0> | 268.6 |
Te2W (mp-22693) | <0 1 1> | <0 1 0> | 303.7 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 313.0 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 187.8 |
Ag (mp-124) | <1 0 0> | <1 0 1> | 105.0 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 201.5 |
BN (mp-984) | <0 0 1> | <1 0 0> | 268.6 |
BN (mp-984) | <1 0 1> | <0 1 0> | 303.7 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 121.8 |
Al (mp-134) | <1 1 0> | <1 0 1> | 210.0 |
Al (mp-134) | <1 1 1> | <0 0 1> | 250.4 |
LiGaO2 (mp-5854) | <0 1 1> | <0 1 0> | 303.7 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 187.8 |
TeO2 (mp-2125) | <0 1 0> | <1 0 1> | 210.0 |
TeO2 (mp-2125) | <1 0 0> | <1 0 1> | 210.0 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 -1> | 229.2 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 1> | 105.0 |
MgO (mp-1265) | <1 1 0> | <1 0 0> | 201.5 |
TiO2 (mp-2657) | <1 1 0> | <1 1 0> | 253.3 |
Ge3(BiO3)4 (mp-23560) | <1 1 1> | <0 0 1> | 187.8 |
C (mp-66) | <1 0 0> | <1 0 0> | 268.6 |
C (mp-66) | <1 1 0> | <1 0 0> | 201.5 |
Mg (mp-153) | <1 1 0> | <1 0 0> | 268.6 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 187.8 |
LaF3 (mp-905) | <1 0 0> | <0 0 1> | 313.0 |
PbS (mp-21276) | <1 1 0> | <1 0 1> | 105.0 |
PbS (mp-21276) | <1 1 1> | <0 0 1> | 62.6 |
InP (mp-20351) | <1 0 0> | <0 0 1> | 313.0 |
InP (mp-20351) | <1 1 0> | <0 1 0> | 151.9 |
InP (mp-20351) | <1 1 1> | <0 0 1> | 62.6 |
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 |
---|---|---|---|
PRhO4 (mp-28870) | 0.4578 | 0.000 | 3 |
Ni7(PO4)6 (mp-32385) | 0.4157 | 0.102 | 3 |
V2Co2O7 (mp-547693) | 0.4451 | 0.164 | 3 |
Mg2V2O7 (mp-566195) | 0.4512 | 0.001 | 3 |
V2Co2O7 (mp-622282) | 0.4481 | 0.164 | 3 |
Li3Ti2(PO4)3 (mp-781803) | 0.3045 | 0.062 | 4 |
Li2Cr(PO4)2 (mp-540287) | 0.3418 | 0.133 | 4 |
Li3Cr2(PO4)3 (mp-851278) | 0.3059 | 0.009 | 4 |
Li3Fe2(PO4)3 (mp-762728) | 0.3298 | 0.003 | 4 |
Li3Ti2(PO4)3 (mp-776625) | 0.2983 | 0.059 | 4 |
CrO2 (mvc-11581) | 0.7279 | 0.351 | 2 |
VO2 (mp-777469) | 0.6575 | 0.038 | 2 |
VO2 (mvc-6918) | 0.6422 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5449 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.3488 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.3529 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.3394 | 0.045 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.3576 | 0.027 | 5 |
Li3MnV(PO4)3 (mp-778888) | 0.3687 | 0.044 | 5 |
Li4TiNi3Sn2(PO4)6 (mp-778249) | 0.4900 | 0.173 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.4743 | 0.114 | 6 |
NaLi3Ti2Cr2(PO4)6 (mp-777190) | 0.5237 | 0.028 | 6 |
LiVCrP2(HO5)2 (mp-765112) | 0.5807 | 0.124 | 6 |
LiVCrP2(HO5)2 (mp-765078) | 0.5829 | 0.124 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6825 | 0.068 | 7 |
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-6.7669 eV |
Corrected Energy-296.1879 eV
Uncorrected energy = -270.6759 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-2.256 eV/atom x 4.0 atoms) = -9.0240 eV
Corrected energy = -296.1879 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)