Final Magnetic Moment8.998 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-2.472 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.024 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. |
Density3.63 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToLiFePO4 + FePO4 |
Band Gap1.604 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 MauguinCm [8] |
HallC 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 103.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 282.2 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 34.4 |
AlN (mp-661) | <1 0 0> | <1 1 0> | 62.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 88.7 |
CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 169.3 |
GaAs (mp-2534) | <1 1 1> | <1 0 0> | 240.8 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 172.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 309.5 |
AlN (mp-661) | <1 0 1> | <1 0 1> | 282.2 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 133.0 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 56.4 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 88.7 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 133.0 |
GaAs (mp-2534) | <1 0 0> | <0 1 1> | 68.2 |
GaAs (mp-2534) | <1 1 0> | <1 0 0> | 240.8 |
BaF2 (mp-1029) | <1 0 0> | <0 1 0> | 155.6 |
KCl (mp-23193) | <1 0 0> | <1 1 0> | 124.5 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 172.0 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 44.3 |
GaN (mp-804) | <0 0 1> | <1 0 0> | 309.5 |
GaN (mp-804) | <1 0 0> | <1 0 1> | 169.3 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 240.8 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 56.4 |
SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 137.6 |
ZnSe (mp-1190) | <1 1 0> | <1 0 0> | 240.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 240.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 133.0 |
CdS (mp-672) | <0 0 1> | <1 0 1> | 225.8 |
CdS (mp-672) | <1 0 0> | <0 1 0> | 207.5 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 266.0 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 266.0 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 133.0 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 282.2 |
InAs (mp-20305) | <1 0 0> | <0 1 0> | 155.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 275.1 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 133.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 240.8 |
Te2W (mp-22693) | <0 0 1> | <0 1 0> | 155.6 |
ZnSe (mp-1190) | <1 0 0> | <0 1 1> | 68.2 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 259.4 |
YVO4 (mp-19133) | <1 1 1> | <1 0 1> | 169.3 |
TePb (mp-19717) | <1 1 1> | <1 0 0> | 309.5 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 259.4 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 207.5 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 103.2 |
Ag (mp-124) | <1 0 0> | <0 1 1> | 68.2 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 225.8 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.0 |
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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Piezoelectric Tensor eij (C/m2) |
|||||
---|---|---|---|---|---|
0.07368 | 0.06466 | 0.23069 | 0.11544 | -0.10650 | -0.09397 |
-0.03268 | 0.12448 | 0.15131 | -0.20341 | 0.11516 | -0.02783 |
-0.08389 | -0.15303 | 0.08846 | 0.09103 | 0.13946 | 0.08213 |
Piezoelectric Modulus ‖eij‖max0.32642 C/m2 |
Crystallographic Direction vmax |
---|
-3.00000 |
3.00000 |
1.00000 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
3.70 | 0.03 | 0.01 |
0.03 | 3.67 | 0.02 |
0.01 | 0.02 | 3.63 |
Dielectric Tensor εij (total) |
||
---|---|---|
10.91 | -2.60 | -0.43 |
-2.60 | 13.12 | -0.24 |
-0.43 | -0.24 | 9.15 |
Polycrystalline dielectric constant
εpoly∞
3.67
|
Polycrystalline dielectric constant
εpoly
11.06
|
Refractive Index n1.91 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Li2Cr2O7 (mp-770678) | 0.4052 | 0.020 | 3 |
CrAgO4 (mp-777097) | 0.4075 | 0.002 | 3 |
FePO4 (mp-561617) | 0.3949 | 0.201 | 3 |
TiPO4 (mp-559269) | 0.3954 | 0.072 | 3 |
FePO4 (mp-25527) | 0.3933 | 0.201 | 3 |
LiV2(SiO4)2 (mp-762820) | 0.2750 | 0.072 | 4 |
Li3Ti2(PO4)3 (mp-757276) | 0.2641 | 0.075 | 4 |
Li2Fe(PO4)2 (mp-540327) | 0.1980 | 0.231 | 4 |
Li3Fe2(PO4)3 (mp-31779) | 0.2335 | 0.026 | 4 |
Li3Mn2(PO4)3 (mp-31913) | 0.1933 | 0.058 | 4 |
CrO2 (mvc-11581) | 0.5827 | 0.351 | 2 |
VO2 (mp-777469) | 0.5760 | 0.038 | 2 |
Cr5O12 (mp-19575) | 0.6796 | 0.142 | 2 |
VO2 (mvc-6918) | 0.5442 | 0.095 | 2 |
MoO2 (mvc-6944) | 0.5651 | 0.387 | 2 |
Li6MnV3(PO4)6 (mp-775325) | 0.4349 | 0.030 | 5 |
Li3MnV(PO4)3 (mp-772102) | 0.3879 | 0.145 | 5 |
Li3MnV(PO4)3 (mp-775267) | 0.4274 | 0.045 | 5 |
LiCrPO4F (mp-770575) | 0.4626 | 0.069 | 5 |
Li6MnV3(PO4)6 (mp-778983) | 0.4229 | 0.027 | 5 |
LiMnVP2(HO5)2 (mp-765066) | 0.6100 | 0.143 | 6 |
Li4Mn3CrCo2(PO4)6 (mp-763479) | 0.6118 | 0.080 | 6 |
LiMgCr3Se2(SO6)4 (mp-769552) | 0.5800 | 0.003 | 6 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.5876 | 0.114 | 6 |
LiMnVP2(HO5)2 (mp-765324) | 0.6098 | 0.046 | 6 |
Ca2Al2FeSi4BHO16 (mp-540713) | 0.6681 | 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-6.9466 eV |
Corrected Energy-101.3898 eV
-101.3898 eV = -90.3055 eV (uncorrected energy) - 5.6183 eV (MP Anion Correction) - 5.4660 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)