VPO4F

High-Entropy Materials HEA

MP-ID: mp-818175 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

VPO4F

MP-ID

mp-818175

Elements

Sites

Density

3.1150

g/cm³

Volume

175.82

Å³

Cell a

5.2151

Cell b

5.2090

Cell c

7.3542

α Angle

108.75

β Angle

107.55

γ Angle

96.02

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
13.61	6.5081	1.6	(0,0,1)
18.30	4.8468	70.3	(1,0,0)
18.41	4.8182	14.1	(0,1,-1)
18.45	4.8080	74.5	(0,1,0)
18.53	4.7884	20.0	(1,0,-1)
22.96	3.8734	46.0	(1,-1,0)
26.55	3.3568	35.0	(1,0,1)
26.60	3.3513	45.3	(1,-1,1)
26.76	3.3313	6.1	(0,1,-2)
26.84	3.3212	27.5	(0,1,1)
26.97	3.3061	38.4	(1,-1,-1)
27.41	3.2540	1.1	(0,0,2)
29.17	3.0610	100.0	(1,1,-2)
34.60	2.5928	25.2	(2,0,-1)
34.63	2.5901	14.4	(0,2,-1)
35.76	2.5107	17.3	(1,-1,2)
36.33	2.4727	13.8	(1,-1,-2)
37.10	2.4234	65.7	(2,0,0)
37.33	2.4091	52.1	(0,2,-2)
37.41	2.4040	26.7	(0,2,0)
37.57	2.3942	41.6	(2,0,-2)
37.62	2.3907	5.6	(1,1,1)
37.65	2.3892	10.5	(2,-1,0)
37.88	2.3752	20.7	(1,-2,0)

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Energy Properties

Formation Energy/atom

0.91890

eV/atom

Energy/atom

-4.25336

eV/atom

Energy above Hull

3.6216

eV/atom

Uncorrected Energy

-3.6788

eV/atom

Volume/atom

12.56

Å³

c/a Ratio

1.4102

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.6154

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.031940

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

2.9428

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

39.074%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7767

smaller = more stable mixing

VEC

4.429

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.291

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8322

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuoih aaabwhxi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-818175

Reference Citation

The crystal structure and related material properties of VPO4F were obtained from the Materials Project database (MP-ID: mp-818175, 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_VPO4F
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21507700
_cell_length_b   5.20901234
_cell_length_c   7.35416071
_cell_angle_alpha   108.74579488
_cell_angle_beta   107.54614632
_cell_angle_gamma   96.01710939
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VPO4F
_chemical_formula_sum   'V2 P2 O8 F2'
_cell_volume   175.82054670
_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
  V  V0  1  0.00000000  0.00000000  0.00000000  1.0
  V  V1  1  0.50000000  0.50000000  0.50000000  1.0
  P  P2  1  0.90631900  0.58971400  0.76158900  1.0
  P  P3  1  0.09368100  0.41028600  0.23841100  1.0
  O  O4  1  0.01914900  0.58210500  0.11663400  1.0
  O  O5  1  0.54895600  0.66643900  0.08742200  1.0
  O  O6  1  0.86185200  0.38573400  0.39943100  1.0
  O  O7  1  0.93230500  0.98192100  0.34718100  1.0
  O  O8  1  0.45104400  0.33356100  0.91257800  1.0
  O  O9  1  0.13814800  0.61426600  0.60056900  1.0
  O  O10  1  0.06769500  0.01807900  0.65281900  1.0
  O  O11  1  0.98085100  0.41789500  0.88336600  1.0
  F  F12  1  0.62241800  0.79099000  0.26454900  1.0
  F  F13  1  0.37758200  0.20901000  0.73545100  1.0

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