material

FePO4

ID:

mp-540111

DOI:

10.17188/1263676


Tags: Li Electrode

Material Details

Final Magnetic Moment
5.000 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
-2.427 eV

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

Energy Above Hull / Atom
0.000 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
2.49 g/cm3

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

Decomposes To
Stable
Band Gap
2.743 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
Pna21 [33]
Hall
P 2c 2n
Point Group
mm2
Crystal System
orthorhombic

Electronic Structure

Band Structure
Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
Ni (mp-23) <1 0 0> <0 1 0> 0.000 110.8
Mg (mp-153) <0 0 1> <0 0 1> 0.000 306.5
InP (mp-20351) <1 1 1> <0 0 1> 0.000 306.5
Cu (mp-30) <1 0 0> <0 1 0> 0.001 221.7
MgF2 (mp-1249) <0 0 1> <0 1 0> 0.003 110.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.004 306.5
WS2 (mp-224) <0 0 1> <0 0 1> 0.004 306.5
ZrO2 (mp-2858) <0 0 1> <0 1 0> 0.004 55.4
InSb (mp-20012) <1 0 0> <0 1 0> 0.005 221.7
GaN (mp-804) <1 0 0> <0 1 1> 0.006 67.4
CdTe (mp-406) <1 0 0> <0 1 0> 0.007 221.7
Mg (mp-153) <1 0 0> <0 1 1> 0.008 67.4
AlN (mp-661) <1 1 1> <1 0 0> 0.011 230.3
Mg (mp-153) <1 1 0> <0 0 1> 0.011 115.0
LiNbO3 (mp-3731) <1 0 0> <0 1 0> 0.013 221.7
MgO (mp-1265) <1 1 1> <0 1 0> 0.014 221.7
LiAlO2 (mp-3427) <0 0 1> <0 1 0> 0.015 55.4
KCl (mp-23193) <1 1 1> <1 1 0> 0.020 284.0
LiNbO3 (mp-3731) <0 0 1> <1 1 0> 0.020 94.7
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.021 229.9
Ag (mp-124) <1 0 0> <0 1 0> 0.022 221.7
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.022 257.4
LiTaO3 (mp-3666) <0 0 1> <1 1 0> 0.022 94.7
Te2W (mp-22693) <1 0 1> <0 1 1> 0.024 202.1
C (mp-48) <1 0 1> <1 0 1> 0.025 257.4
MgO (mp-1265) <1 0 0> <0 1 1> 0.027 269.5
AlN (mp-661) <1 0 0> <0 0 1> 0.027 344.9
PbS (mp-21276) <1 1 1> <0 0 1> 0.028 306.5
LiTaO3 (mp-3666) <1 0 0> <0 1 0> 0.029 221.7
DyScO3 (mp-31120) <0 1 0> <0 0 1> 0.030 344.9
MgO (mp-1265) <1 1 0> <0 0 1> 0.031 76.6
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.032 306.5
CaF2 (mp-2741) <1 1 0> <0 0 1> 0.032 344.9
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.032 229.9
PbS (mp-21276) <1 1 0> <0 0 1> 0.033 153.3
MgF2 (mp-1249) <1 0 0> <0 1 0> 0.034 221.7
KCl (mp-23193) <1 1 0> <1 1 0> 0.034 284.0
C (mp-48) <0 0 1> <0 0 1> 0.034 191.6
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.034 306.5
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.034 284.0
BN (mp-984) <0 0 1> <0 1 1> 0.035 202.1
C (mp-48) <1 0 0> <1 0 1> 0.036 171.6
GaP (mp-2490) <1 1 0> <0 0 1> 0.036 344.9
CdWO4 (mp-19387) <1 0 0> <0 0 1> 0.037 191.6
Al (mp-134) <1 0 0> <0 0 1> 0.038 306.5
TbScO3 (mp-31119) <0 1 0> <0 0 1> 0.038 344.9
LiAlO2 (mp-3427) <1 0 0> <0 1 1> 0.038 67.4
Au (mp-81) <1 0 0> <0 1 0> 0.039 221.7
KP(HO2)2 (mp-23959) <1 0 1> <0 1 1> 0.039 134.7
NdGaO3 (mp-3196) <1 0 0> <0 0 1> 0.042 344.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
25 4 2 0 0 0
4 31 2 0 0 0
2 2 35 0 0 0
0 0 0 10 0 0
0 0 0 0 28 0
0 0 0 0 0 25
Compliance Tensor Sij (10-12Pa-1)
41.4 -4.8 -2.2 0 0 0
-4.8 33.2 -1.6 0 0 0
-2.2 -1.6 28.5 0 0 0
0 0 0 96.6 0 0
0 0 0 0 35.6 0
0 0 0 0 0 39.3
Shear Modulus GV
18 GPa
Bulk Modulus KV
12 GPa
Shear Modulus GR
16 GPa
Bulk Modulus KR
12 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
12 GPa
Elastic Anisotropy
0.88
Poisson's Ratio
0.01

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.01153 0.11452 -0.08289 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.14184 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
2.91 0.00 0.00
0.00 2.95 0.00
0.00 0.00 2.94
Dielectric Tensor εij (total)
5.37 0.00 0.00
0.00 5.74 0.00
0.00 0.00 5.62
Polycrystalline dielectric constant εpoly
(electronic contribution)
2.93
Polycrystalline dielectric constant εpoly
(total)
5.57
Refractive Index n
1.71
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
FePO4 (mp-767830) 0.1888 0.004 3
FePO4 (mp-764338) 0.1682 0.000 3
MnPO4 (mp-769764) 0.1750 0.088 3
FePO4 (mp-19109) 0.1294 0.002 3
FePO4 (mp-686962) 0.0287 0.000 3
CsBeAsO4 (mp-9113) 0.6474 0.000 4
KSi2BO6 (mp-1019889) 0.6055 0.000 4
K2Al2Si3O10 (mp-1019744) 0.7100 0.018 4
LiB(SO4)2 (mp-1020106) 0.6532 0.000 4
Cs2MgSi5O12 (mp-1019610) 0.6289 0.000 4
SiO2 (mp-555165) 0.4660 0.026 2
TiO2 (mp-553432) 0.4928 0.051 2
CeSe2 (mp-1080262) 0.4937 0.533 2
CeSe2 (mp-1080272) 0.4502 0.534 2
CeSe2 (mp-1080311) 0.4167 0.537 2
RbZnB(PO4)2 (mp-557658) 0.7356 0.000 5
CsZnB(PO4)2 (mp-560244) 0.6482 0.000 5
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

Elasticity

Methodology

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
-7.1052 eV
Corrected Energy
-192.6927 eV
-192.6927 eV = -170.5241 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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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)