VFeP2(O4F)2

High-Entropy Materials HEA

MP-ID: mp-806996 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

VFeP2(O4F)2

MP-ID

mp-806996

Elements

Sites

Density

3.1543

g/cm³

Volume

176.21

Å³

Cell a

5.1025

Cell b

5.2812

Cell c

7.3874

α Angle

109.24

β Angle

106.18

γ Angle

96.01

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
13.47	6.5753	1.5	(0,0,1)
18.15	4.8875	44.2	(0,1,-1)
18.23	4.8676	80.5	(0,1,0)
18.55	4.7839	74.7	(1,0,0)
18.95	4.6819	25.9	(1,0,-1)
23.07	3.8552	58.3	(1,-1,0)
26.41	3.3752	20.2	(0,1,-2)
26.44	3.3705	43.8	(1,0,1)
26.46	3.3682	42.1	(1,-1,1)
26.56	3.3556	38.6	(0,1,1)
27.12	3.2877	1.4	(0,0,2)
27.15	3.2848	44.8	(1,-1,-1)
27.31	3.2651	4.7	(1,0,-2)
29.31	3.0474	100.0	(1,1,-2)
34.14	2.6260	28.4	(0,2,-1)
35.37	2.5378	26.2	(1,-1,2)
35.40	2.5359	21.2	(2,0,-1)
36.42	2.4668	14.0	(1,-1,-2)
36.78	2.4437	48.3	(0,2,-2)
36.93	2.4338	32.1	(0,2,0)
37.33	2.4089	13.2	(1,1,1)
37.37	2.4065	1.9	(1,-2,1)
37.60	2.3920	79.6	(2,0,0)
37.66	2.3885	21.9	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.82105

eV/atom

Energy/atom

-4.30736

eV/atom

Energy above Hull

3.3506

eV/atom

Uncorrected Energy

-3.6931

eV/atom

Volume/atom

12.59

Å³

c/a Ratio

1.4478

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.039720

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

1.2528

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.4155

J/mol·K

Ω Parameter

1.6171

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

37.977%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7513

smaller = more stable mixing

VEC

4.643

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.380

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7784

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtxui aaabwbzn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-806996

Reference Citation

The crystal structure and related material properties of VFeP2(O4F)2 were obtained from the Materials Project database (MP-ID: mp-806996, 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_VFeP2(O4F)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.10250300
_cell_length_b   5.28119789
_cell_length_c   7.38743814
_cell_angle_alpha   109.24397532
_cell_angle_beta   106.17831138
_cell_angle_gamma   96.01067434
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFeP2(O4F)2
_chemical_formula_sum   'V1 Fe1 P2 O8 F2'
_cell_volume   176.21376390
_cell_formula_units_Z   1
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
  V  V0  1  0.00000000  0.00000000  0.00000000  1.0
  Fe  Fe1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.91229500  0.59758600  0.75896100  1.0
  P  P3  1  0.08770500  0.40241400  0.24103900  1.0
  O  O4  1  0.43754300  0.30579500  0.91776800  1.0
  O  O5  1  0.13156800  0.60536600  0.60723600  1.0
  O  O6  1  0.02959000  0.99574800  0.66617300  1.0
  O  O7  1  0.01384400  0.57898300  0.11721700  1.0
  O  O8  1  0.98615600  0.42101700  0.88278300  1.0
  O  O9  1  0.97041000  0.00425200  0.33382700  1.0
  O  O10  1  0.86843200  0.39463400  0.39276400  1.0
  O  O11  1  0.56245700  0.69420500  0.08223200  1.0
  F  F12  1  0.63454300  0.80491500  0.24960800  1.0
  F  F13  1  0.36545700  0.19508500  0.75039200  1.0

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