Final Magnetic Moment0.000 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-2.437 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.180 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLi3Fe3(PO4)4 + Li3PO4 |
Band Gap1.836 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 0 0> | <1 1 -1> | 125.2 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 329.8 |
GaN (mp-804) | <0 0 1> | <0 1 0> | 329.8 |
SiO2 (mp-6930) | <1 0 0> | <0 1 0> | 329.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 258.9 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 258.9 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 197.9 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 263.8 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 258.9 |
Te2W (mp-22693) | <0 1 1> | <0 0 1> | 172.6 |
Ag (mp-124) | <1 1 1> | <0 1 0> | 329.8 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 0> | 329.8 |
Al (mp-134) | <1 0 0> | <0 0 1> | 258.9 |
LiGaO2 (mp-5854) | <0 0 1> | <0 1 0> | 329.8 |
LiGaO2 (mp-5854) | <1 1 0> | <0 1 0> | 197.9 |
AlN (mp-661) | <0 0 1> | <0 1 0> | 263.8 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 217.2 |
GaN (mp-804) | <1 0 1> | <1 1 1> | 151.5 |
KCl (mp-23193) | <1 0 0> | <0 1 0> | 329.8 |
CdS (mp-672) | <1 1 1> | <0 1 0> | 263.8 |
LiF (mp-1138) | <1 1 0> | <1 0 -1> | 212.9 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 329.8 |
Te2W (mp-22693) | <1 0 0> | <0 1 0> | 197.9 |
YVO4 (mp-19133) | <0 0 1> | <1 0 -1> | 106.5 |
YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 260.3 |
BN (mp-984) | <1 0 1> | <0 1 0> | 197.9 |
Al (mp-134) | <1 1 1> | <0 1 0> | 197.9 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 66.0 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 86.3 |
LiGaO2 (mp-5854) | <1 1 1> | <0 1 1> | 108.6 |
MgO (mp-1265) | <1 1 1> | <0 0 1> | 258.9 |
TiO2 (mp-2657) | <0 0 1> | <1 0 -1> | 106.5 |
TiO2 (mp-2657) | <1 0 0> | <0 1 0> | 263.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 258.9 |
C (mp-66) | <1 1 0> | <0 1 0> | 329.8 |
GdScO3 (mp-5690) | <1 1 0> | <0 0 1> | 258.9 |
KP(HO2)2 (mp-23959) | <1 0 1> | <1 0 1> | 136.4 |
KP(HO2)2 (mp-23959) | <1 1 0> | <1 0 1> | 136.4 |
LaF3 (mp-905) | <1 1 1> | <0 1 0> | 197.9 |
TbScO3 (mp-31119) | <1 1 0> | <0 0 1> | 258.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 -1> | 212.9 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 197.9 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 258.9 |
BaTiO3 (mp-5986) | <1 1 1> | <0 1 0> | 197.9 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 258.9 |
SiC (mp-11714) | <1 1 0> | <1 0 -1> | 106.5 |
SiC (mp-11714) | <1 1 1> | <0 0 1> | 172.6 |
MoSe2 (mp-1634) | <1 0 0> | <0 1 0> | 197.9 |
Au (mp-81) | <1 1 1> | <0 1 0> | 329.8 |
C (mp-48) | <1 0 1> | <0 1 0> | 197.9 |
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 |
---|---|---|---|
Li2Ti2O5 (mp-772972) | 0.4723 | 0.051 | 3 |
LiPO3 (mp-557189) | 0.4282 | 0.001 | 3 |
Zn3(PO4)2 (mp-557920) | 0.5145 | 0.000 | 3 |
Fe3(SiO4)2 (mp-850744) | 0.5111 | 0.104 | 3 |
Li4P2O7 (mp-1020666) | 0.4892 | 0.620 | 3 |
Li2Ni(PO4)2 (mp-705031) | 0.2897 | 0.196 | 4 |
Li3Fe(PO4)2 (mp-762707) | 0.2417 | 0.215 | 4 |
Li3Fe(PO4)2 (mp-31776) | 0.3065 | 0.027 | 4 |
Li3Ni(PO4)2 (mp-32371) | 0.3332 | 0.085 | 4 |
Li3Co(PO4)2 (mp-31579) | 0.2910 | 0.163 | 4 |
KLiZnP2O7 (mp-554164) | 0.6523 | 0.000 | 5 |
SrAl2SiN2O3 (mp-554390) | 0.7349 | 0.003 | 5 |
NaLi2B(PO4)2 (mp-1020646) | 0.6808 | 0.000 | 5 |
Cs2Li2B2P4O15 (mp-1019606) | 0.7397 | 0.000 | 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-6.4549 eV |
Corrected Energy-394.8823 eV
-394.8823 eV = -361.4770 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 10.9320 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)