FePO4F

高熵材料 HEA

MP-ID: mp-939353 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

FePO4F

MP-ID

mp-939353

Elements

Sites

Density

3.0284

g/cm³

Volume

186.23

Å³

Cell a

5.3602

Cell b

5.3559

Cell c

7.4328

α Angle

109.84

β Angle

107.50

γ Angle

96.06

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
13.57	6.5234	1.4	(0,0,1)
17.83	4.9733	65.9	(1,0,0)
17.88	4.9600	25.5	(0,1,-1)
18.10	4.9011	72.4	(0,1,0)
18.13	4.8941	37.0	(1,0,-1)
22.33	3.9820	59.4	(1,-1,0)
25.86	3.4449	42.1	(1,-1,1)
26.15	3.4078	41.2	(1,0,1)
26.23	3.3969	6.7	(0,1,-2)
26.57	3.3545	38.1	(1,-1,-1)
26.69	3.3405	33.6	(0,1,1)
27.34	3.2617	3.1	(0,0,2)
28.37	3.1457	4.7	(1,1,0)
28.47	3.1353	100.0	(1,1,-2)
33.64	2.6644	24.4	(2,0,-1)
33.66	2.6626	10.7	(0,2,-1)
35.04	2.5611	21.6	(1,-1,2)
36.12	2.4871	14.7	(1,-1,-2)
36.12	2.4867	70.3	(2,0,0)
36.22	2.4800	61.4	(0,2,-2)
36.54	2.4591	10.8	(2,-1,0)
36.67	2.4505	35.9	(0,2,0)
36.73	2.4470	52.6	(2,0,-2)
36.95	2.4328	18.8	(1,-2,0)

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Energy Properties

Formation Energy/atom

1.15406

eV/atom

Energy/atom

-3.93050

eV/atom

Energy above Hull

3.4405

eV/atom

Uncorrected Energy

-3.4502

eV/atom

Volume/atom

13.30

Å³

c/a Ratio

1.3867

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.0425

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.053930

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.571

Element Family

Metalloid-Nonmetal

Solute Fraction

0.429

Interstitial Fraction

0.143

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 (1)

aaacbloz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-939353

Reference Citation

The crystal structure and related material properties of FePO4F were obtained from the Materials Project database (MP-ID: mp-939353, 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

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Raw CIF Data

# generated using pymatgen
data_FePO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.36020200
_cell_length_b   5.35585094
_cell_length_c   7.43280874
_cell_angle_alpha   109.84143419
_cell_angle_beta   107.49828089
_cell_angle_gamma   96.06241549
_symmetry_Int_Tables_number   1
_chemical_formula_structural   FePO4F
_chemical_formula_sum   'Fe2 P2 O8 F2'
_cell_volume   186.22944257
_cell_formula_units_Z   2
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  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.90720500  0.58749400  0.76132700  1.0
  P  P3  1  0.09279500  0.41250600  0.23867300  1.0
  O  O4  1  0.04679900  0.59076300  0.10999500  1.0
  O  O5  1  0.53880700  0.64948500  0.09909800  1.0
  O  O6  1  0.86526600  0.39552300  0.39615100  1.0
  O  O7  1  0.93798800  0.99728800  0.34760500  1.0
  O  O8  1  0.46119300  0.35051500  0.90090200  1.0
  O  O9  1  0.13473400  0.60447700  0.60384900  1.0
  O  O10  1  0.06201200  0.00271200  0.65239500  1.0
  O  O11  1  0.95320100  0.40923700  0.89000500  1.0
  F  F12  1  0.63172200  0.79226200  0.26362300  1.0
  F  F13  1  0.36827800  0.20773800  0.73637700  1.0

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