material

FePO4
ID:

mp-25303
Tags: Li Electrode Iron(III) phosphate(V)

Material Details

Final Magnetic Moment
0.984 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
-2.395 eV

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

Energy Above Hull / Atom
0.201 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
3.71 g/cm3

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

Decomposes To
FePO4
Band Gap
1.029 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Topological data for ICSD ID 155065 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD†
Crossing Type
Point
* Semimetal
† Enforced Semimetal with Fermi point Degeneracy

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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

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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
CeO2 (mp-20194) <1 0 0> <0 0 1> 125.4
GaAs (mp-2534) <1 0 0> <1 0 1> 66.0
GaAs (mp-2534) <1 1 0> <1 0 1> 330.2
BaF2 (mp-1029) <1 0 0> <1 1 0> 122.8
GaN (mp-804) <1 0 0> <0 1 0> 34.0
GaN (mp-804) <1 1 0> <0 1 0> 204.1
SiO2 (mp-6930) <0 0 1> <0 1 1> 269.5
SiO2 (mp-6930) <1 0 0> <1 0 1> 330.2
SiO2 (mp-6930) <1 0 1> <0 0 1> 250.9
KCl (mp-23193) <1 0 0> <1 1 0> 122.8
KCl (mp-23193) <1 1 0> <0 1 0> 170.1
DyScO3 (mp-31120) <0 1 0> <1 0 1> 132.1
DyScO3 (mp-31120) <0 1 1> <1 0 1> 330.2
ZnSe (mp-1190) <1 1 0> <1 0 1> 330.2
ZnSe (mp-1190) <1 1 1> <1 0 1> 330.2
CdS (mp-672) <1 0 1> <1 0 0> 102.3
CdS (mp-672) <1 1 1> <0 0 1> 250.9
Te2W (mp-22693) <0 1 0> <0 0 1> 167.2
Te2W (mp-22693) <1 0 0> <0 1 0> 102.1
YVO4 (mp-19133) <0 0 1> <0 0 1> 250.9
YVO4 (mp-19133) <1 0 0> <0 1 0> 136.1
YVO4 (mp-19133) <1 1 0> <1 0 0> 255.6
TePb (mp-19717) <1 0 0> <0 1 0> 170.1
TePb (mp-19717) <1 1 0> <1 1 0> 61.4
TePb (mp-19717) <1 1 1> <1 1 0> 307.1
LaAlO3 (mp-2920) <0 0 1> <0 0 1> 292.7
LaAlO3 (mp-2920) <1 0 0> <0 1 0> 68.0
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 292.7
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 122.8
Te2Mo (mp-602) <0 0 1> <0 0 1> 167.2
Te2Mo (mp-602) <1 0 1> <0 0 1> 167.2
Ag (mp-124) <1 0 0> <0 0 1> 209.1
Ag (mp-124) <1 1 0> <1 0 1> 198.1
AlN (mp-661) <0 0 1> <0 1 0> 34.0
AlN (mp-661) <1 0 0> <1 0 0> 204.5
AlN (mp-661) <1 0 1> <1 0 0> 306.8
AlN (mp-661) <1 1 0> <0 1 1> 53.9
AlN (mp-661) <1 1 1> <0 1 0> 170.1
Bi2Te3 (mp-34202) <0 0 1> <1 1 0> 184.2
CeO2 (mp-20194) <1 1 0> <1 0 1> 132.1
CeO2 (mp-20194) <1 1 1> <0 0 1> 209.1
BaF2 (mp-1029) <1 1 0> <0 1 0> 170.1
GaSe (mp-1943) <0 0 1> <0 1 0> 272.2
GaN (mp-804) <0 0 1> <1 1 1> 222.9
GaN (mp-804) <1 0 1> <1 0 0> 153.4
BN (mp-984) <0 0 1> <0 1 0> 204.1
BN (mp-984) <1 0 0> <1 0 1> 198.1
BN (mp-984) <1 0 1> <0 1 1> 161.7
BN (mp-984) <1 1 0> <1 0 0> 102.3
SiO2 (mp-6930) <1 1 0> <0 1 1> 323.4
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
FePO4 (mp-561617) 0.0120 0.201 3
VPO4 (mp-18835) 0.1166 0.000 3
TiPO4 (mp-559269) 0.1234 0.072 3
MnPO4 (mp-31927) 0.1369 0.012 3
CoPO4 (mp-31521) 0.1404 0.006 3
LiFe2(PO4)3 (mp-699352) 0.2270 0.375 4
LiMo2(PO4)3 (mp-697773) 0.3497 0.150 4
LiNi2(PO4)3 (mp-32397) 0.1814 0.238 4
LiCr2(PO4)3 (mp-697765) 0.2784 0.065 4
LiMn2(PO4)3 (mp-697768) 0.3490 0.163 4
CrO2 (mvc-11581) 0.4793 0.351 2
VO2 (mp-777469) 0.4149 0.038 2
Cr5O12 (mp-19575) 0.6082 0.142 2
VO2 (mvc-6918) 0.4300 0.095 2
MoO2 (mvc-6944) 0.4631 0.387 2
Li6MnV3(PO4)6 (mp-775325) 0.5337 0.030 5
CrFe3Co2(PO4)6 (mp-762179) 0.5375 0.883 5
Li3MnV(PO4)3 (mp-772102) 0.5198 0.145 5
LiVP2(HO4)2 (mp-763714) 0.5369 0.003 5
Cr2CoNi3(PO4)6 (mp-763120) 0.5220 0.115 5
LiMgCr3Se2(SO6)4 (mp-769552) 0.6138 0.003 6
NaLi3Ti2Fe2(PO4)6 (mp-850140) 0.6461 0.114 6
NaLi3Ti2Cr2(PO4)6 (mp-777190) 0.6887 0.028 6
Li2Mg2MnFe(PO4)4 (mp-849669) 0.6612 0.008 6
Mn4Si4SnB2(HO9)2 (mp-743890) 0.6735 0.000 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

10.1007/s10008-010-1191-9
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) [...]
10.1016/j.aca.2008.05.053
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
-6.9116 eV
Corrected Energy
-92.9467 eV
Uncorrected energy = -82.9387 eV Composition-based energy adjustment (-0.687 eV/atom x 8.0 atoms) = -5.4960 eV Composition-based energy adjustment (-2.256 eV/atom x 2.0 atoms) = -4.5120 eV Corrected energy = -92.9467 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 155065
Submitted by
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)