FePO4F

High-Entropy Materials HEA

MP-ID: mp-772533 · Space group: Pnna (#52)

Materials Project API

Basic Information

Formula

FePO4F

MP-ID

mp-772533

Elements

Sites

Density

2.5645

g/cm³

Volume

879.67

Å³

Cell a

6.3310

Cell b

10.8519

Cell c

12.8040

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnna

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
13.83	6.4020	15.4	(0,0,2)
15.61	5.6751	33.2	(1,0,1)
16.07	5.5140	90.4	(0,1,2)
16.21	5.4684	100.0	(1,1,0)
21.37	4.1580	4.6	(1,1,2)
25.16	3.5389	2.6	(1,0,3)
26.49	3.3645	10.9	(1,1,3)
27.87	3.2010	4.2	(0,0,4)
28.19	3.1655	3.2	(2,0,0)
28.34	3.1493	17.7	(0,3,2)
28.42	3.1408	20.0	(1,3,0)
30.23	2.9567	1.0	(2,1,1)
32.41	2.7625	12.9	(1,1,4)
32.48	2.7570	23.5	(0,2,4)
32.62	2.7453	9.0	(2,1,2)
32.75	2.7342	27.3	(2,2,0)
33.02	2.7130	8.6	(0,4,0)
35.49	2.5297	4.5	(1,3,3)
35.71	2.5145	5.2	(2,2,2)
36.29	2.4755	1.4	(2,1,3)
40.23	2.2419	1.5	(1,3,4)
40.40	2.2326	2.1	(2,3,2)
41.52	2.1749	10.2	(1,2,5)
42.35	2.1340	2.2	(0,0,6)

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Energy Properties

Formation Energy/atom

-1.89899

eV/atom

Energy/atom

-6.98355

eV/atom

Energy above Hull

0.3874

eV/atom

Uncorrected Energy

-6.2027

eV/atom

Volume/atom

15.71

Å³

c/a Ratio

2.0224

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.8718

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000990

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.1537

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.5922

J/mol·K

Ω Parameter

1.0335

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.794%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7248

smaller = more stable mixing

VEC

4.857

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.184

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhsk aaadwshp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772533

Reference Citation

The crystal structure and related material properties of FePO4F were obtained from the Materials Project database (MP-ID: mp-772533, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.33096600
_cell_length_b   10.85188200
_cell_length_c   12.80399700
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePO4F
_chemical_formula_sum   'Fe8 P8 O32 F8'
_cell_volume   879.67167399
_cell_formula_units_Z   8
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Fe  Fe0  1  0.75000000  0.75000000  0.86220000  1.0
  Fe  Fe1  1  0.00000000  0.50000000  0.00000000  1.0
  Fe  Fe2  1  0.50000000  0.00000000  0.00000000  1.0
  Fe  Fe3  1  0.25000000  0.25000000  0.13780000  1.0
  Fe  Fe4  1  0.25000000  0.75000000  0.36220000  1.0
  Fe  Fe5  1  0.00000000  0.50000000  0.50000000  1.0
  Fe  Fe6  1  0.50000000  0.00000000  0.50000000  1.0
  Fe  Fe7  1  0.75000000  0.25000000  0.63780000  1.0
  P  P8  1  0.58345100  0.00000000  0.75000000  1.0
  P  P9  1  0.25000000  0.75000000  0.93606100  1.0
  P  P10  1  0.75000000  0.25000000  0.06393900  1.0
  P  P11  1  0.08345100  0.50000000  0.25000000  1.0
  P  P12  1  0.41654900  0.00000000  0.25000000  1.0
  P  P13  1  0.75000000  0.75000000  0.43606100  1.0
  P  P14  1  0.25000000  0.25000000  0.56393900  1.0
  P  P15  1  0.91654900  0.50000000  0.75000000  1.0
  O  O16  1  0.77144500  0.61536800  0.75747800  1.0
  O  O17  1  0.72855500  0.88463200  0.75747800  1.0
  O  O18  1  0.05653100  0.48535400  0.84661900  1.0
  O  O19  1  0.44346900  0.01464600  0.84661900  1.0
  O  O20  1  0.05989400  0.77565400  0.86334000  1.0
  O  O21  1  0.44010600  0.72434600  0.86334000  1.0
  O  O22  1  0.70785800  0.13700400  0.99262000  1.0
  O  O23  1  0.79214200  0.36299600  0.99262000  1.0
  O  O24  1  0.29214200  0.86299600  0.00738000  1.0
  O  O25  1  0.20785800  0.63700400  0.00738000  1.0
  O  O26  1  0.94010600  0.22434600  0.13666000  1.0
  O  O27  1  0.55989400  0.27565400  0.13666000  1.0
  O  O28  1  0.94346900  0.51464600  0.15338100  1.0
  O  O29  1  0.55653100  0.98535400  0.15338100  1.0
  O  O30  1  0.22855500  0.38463200  0.24252200  1.0
  O  O31  1  0.27144500  0.11536800  0.24252200  1.0
  O  O32  1  0.22855500  0.61536800  0.25747800  1.0
  O  O33  1  0.27144500  0.88463200  0.25747800  1.0
  O  O34  1  0.94346900  0.48535400  0.34661900  1.0
  O  O35  1  0.55653100  0.01464600  0.34661900  1.0
  O  O36  1  0.94010600  0.77565400  0.36334000  1.0
  O  O37  1  0.55989400  0.72434600  0.36334000  1.0
  O  O38  1  0.29214200  0.13700400  0.49262000  1.0
  O  O39  1  0.20785800  0.36299600  0.49262000  1.0
  O  O40  1  0.70785800  0.86299600  0.50738000  1.0
  O  O41  1  0.79214200  0.63700400  0.50738000  1.0
  O  O42  1  0.05989400  0.22434600  0.63666000  1.0
  O  O43  1  0.44010600  0.27565400  0.63666000  1.0
  O  O44  1  0.05653100  0.51464600  0.65338100  1.0
  O  O45  1  0.44346900  0.98535400  0.65338100  1.0
  O  O46  1  0.77144500  0.38463200  0.74252200  1.0
  O  O47  1  0.72855500  0.11536800  0.74252200  1.0
  F  F48  1  0.72246400  0.87621600  0.97419900  1.0
  F  F49  1  0.77753600  0.62378400  0.97419900  1.0
  F  F50  1  0.27753600  0.12378400  0.02580100  1.0
  F  F51  1  0.22246400  0.37621600  0.02580100  1.0
  F  F52  1  0.27753600  0.87621600  0.47419900  1.0
  F  F53  1  0.22246400  0.62378400  0.47419900  1.0
  F  F54  1  0.72246400  0.12378400  0.52580100  1.0
  F  F55  1  0.77753600  0.37621600  0.52580100  1.0

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