material

FePO4

ID:

mp-20361


Tags: Li Electrode Iron(III) phosphate(V)

Material Details

Final Magnetic Moment
4.998 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
FM
Formation Energy / Atom
-2.414 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.017 eV

The 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.

Density
3.48 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
FePO4
Band Gap
2.229 eV

In 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.

Space Group

Hermann Mauguin
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

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0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Mg (mp-153) <1 0 1> <1 0 1> 0.000 132.2
MoSe2 (mp-1634) <1 0 0> <1 1 0> 0.010 154.0
BN (mp-984) <1 0 0> <1 1 0> 0.013 77.0
C (mp-48) <1 1 1> <0 0 1> 0.013 203.3
MgAl2O4 (mp-3536) <1 1 0> <0 1 1> 0.023 284.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.024 307.9
CsI (mp-614603) <1 1 0> <1 0 1> 0.025 264.4
ZnO (mp-2133) <0 0 1> <0 1 0> 0.028 196.0
GaN (mp-804) <1 1 0> <1 0 1> 0.029 264.4
C (mp-48) <0 0 1> <0 1 0> 0.029 147.0
KTaO3 (mp-3614) <1 1 1> <0 1 0> 0.032 196.0
GaN (mp-804) <1 0 0> <0 0 1> 0.039 203.3
CdS (mp-672) <1 1 0> <0 0 1> 0.039 348.5
LiGaO2 (mp-5854) <0 0 1> <1 0 1> 0.041 330.5
InP (mp-20351) <1 1 0> <1 0 1> 0.049 198.3
GdScO3 (mp-5690) <0 1 1> <1 0 1> 0.049 330.5
Al (mp-134) <1 1 1> <0 1 0> 0.050 196.0
Ga2O3 (mp-886) <1 0 1> <0 0 1> 0.052 232.3
Mg (mp-153) <1 0 0> <0 0 1> 0.054 203.3
TiO2 (mp-390) <1 0 1> <0 0 1> 0.060 319.4
SiC (mp-7631) <1 0 0> <0 0 1> 0.060 232.3
GaN (mp-804) <1 0 1> <1 0 1> 0.062 132.2
NdGaO3 (mp-3196) <1 1 0> <0 1 0> 0.062 245.0
TiO2 (mp-390) <1 1 1> <1 0 1> 0.062 330.5
AlN (mp-661) <1 1 1> <1 0 1> 0.067 198.3
TeO2 (mp-2125) <1 0 0> <0 1 1> 0.069 284.8
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.070 145.2
Te2W (mp-22693) <1 0 1> <0 0 1> 0.070 203.3
SiC (mp-11714) <1 1 0> <1 0 1> 0.084 330.5
GaAs (mp-2534) <1 1 0> <0 1 1> 0.085 284.8
SiC (mp-11714) <1 1 1> <1 0 1> 0.088 330.5
Ni (mp-23) <1 0 0> <0 1 0> 0.091 49.0
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.108 341.7
C (mp-48) <1 1 0> <0 0 1> 0.110 203.3
Ga2O3 (mp-886) <0 1 0> <0 0 1> 0.111 145.2
SiC (mp-11714) <1 0 0> <1 1 0> 0.111 154.0
ZnSe (mp-1190) <1 1 0> <0 1 1> 0.113 284.8
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.113 203.3
CdWO4 (mp-19387) <1 0 1> <0 0 1> 0.117 87.1
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.128 290.4
TiO2 (mp-390) <0 0 1> <1 1 0> 0.133 230.9
Si (mp-149) <1 1 0> <0 0 1> 0.133 290.4
MoSe2 (mp-1634) <1 0 1> <0 0 1> 0.133 319.4
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.137 342.9
TiO2 (mp-2657) <1 1 0> <1 0 1> 0.141 198.3
SrTiO3 (mp-4651) <1 1 0> <0 1 0> 0.148 245.0
Mg (mp-153) <1 1 0> <1 0 1> 0.148 264.4
LiAlO2 (mp-3427) <1 0 0> <0 0 1> 0.149 203.3
Ni (mp-23) <1 1 1> <0 1 1> 0.152 170.9
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.154 330.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

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.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MnCrO4 (mp-780641) 0.3107 0.074 3
CoPO4 (mp-510669) 0.2579 0.037 3
PWO4 (mp-25654) 0.3285 0.108 3
TiPO4 (mp-25435) 0.1702 0.088 3
VPO4 (mp-32453) 0.1998 0.024 3
Co3Sn(PO4)4 (mp-775131) 0.1583 0.044 4
VFe(PO4)2 (mp-775394) 0.1173 0.022 4
CrFe(PO4)2 (mp-861612) 0.2322 0.027 4
TiCo3(PO4)4 (mp-863879) 0.2271 0.041 4
CoSn(PO4)2 (mp-863848) 0.2323 0.041 4
CrO2 (mvc-11581) 0.7347 0.144 2
Cr5O12 (mp-19575) 0.7450 0.025 2
VO2 (mvc-6918) 0.6776 0.098 2
MoO2 (mvc-6944) 0.6226 0.276 2
MnFeCo(PO4)3 (mp-764410) 0.3147 0.026 5
MnFeCo(PO4)3 (mp-764392) 0.3057 0.027 5
MnFeCo(PO4)3 (mp-763496) 0.2845 0.026 5
MnFeCo(PO4)3 (mp-764415) 0.3283 0.028 5
MnFeCo(PO4)3 (mp-764739) 0.3213 0.023 5
Li4Mn3CrCo2(PO4)6 (mp-763479) 0.6254 0.084 6
LiMgCr3Se2(SO6)4 (mp-769552) 0.6355 0.003 6
NaLi3Ti2Cr2(PO4)6 (mp-777190) 0.6272 0.020 6
LiTi3MnCr(PO4)6 (mp-772224) 0.6103 0.000 6
Li2Ti2MnCr2(PO4)6 (mp-777244) 0.6456 0.013 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Melt casting was performed within an airtight box furnace under an Ar protection following the procedure described in Ref. [11]. Briefly, stoichiometric amounts of FePO42H2O (Buddenheim KG, Germany) [...]
LiFePO4 powder was synthesized from an aqueous solution route [19]. LiH2PO4 and Fe(NO3)39H2O were first dissolved in two distinct containers. After slowly adding the lithium-based solution into the i [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition FePO4.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
Fe: 5.3 eV
Pseudopotentials
VASP PAW: Fe_pv P O
Final Energy/Atom
-7.0879 eV
Corrected Energy
-192.2783 eV
-192.2783 eV = -170.1096 eV (uncorrected energy) - 11.2366 eV (MP Anion Correction) - 10.9320 eV (MP Advanced Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 99861
  • 290338
  • 184654
  • 92199
  • 154120
User remarks:
  • Li Electrode

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)