VFe2(PO4)3

High-Entropy Materials HEA

MP-ID: mp-780430 · Space group: R-3c (#167)

Materials Project API

Basic Information

Formula

VFe2(PO4)3

MP-ID

mp-780430

Elements

Sites

Density

3.3689

g/cm³

Volume

441.20

Å³

Cell a

8.4395

Cell b

8.4395

Cell c

8.4395

α Angle

61.70

β Angle

61.70

γ Angle

61.70

Space Group

R-3c

Point Group

-3m

Crystal System

Trigonal

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
20.52	4.3274	77.8	(1,0,-1)
21.07	4.2170	12.4	(2,1,1)
24.38	3.6510	100.0	(2,1,0)
25.32	3.5178	11.5	(2,0,0)
29.58	3.0202	5.5	(2,0,2)
29.58	3.0202	2.7	(2,2,0)
31.89	2.8061	4.9	(2,-1,0)
31.89	2.8061	9.8	(2,0,-1)
32.81	2.7297	2.2	(2,1,-1)
33.52	2.6738	45.8	(3,1,2)
33.52	2.6738	22.9	(3,2,1)
35.95	2.4984	38.5	(2,-1,-1)
36.27	2.4766	6.4	(3,1,0)
38.69	2.3271	1.4	(3,0,2)
41.75	2.1637	1.2	(2,0,-2)
42.89	2.1085	2.3	(2,2,4)
42.89	2.1085	4.7	(4,2,2)
43.91	2.0619	2.2	(3,1,-1)
44.60	2.0315	1.0	(4,2,1)
45.03	2.0134	2.5	(1,1,4)
45.03	2.0134	3.3	(4,1,1)
45.15	2.0082	3.9	(4,3,2)
48.00	1.8955	24.6	(4,3,1)
49.19	1.8523	5.5	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.39204

eV/atom

Energy/atom

-8.03903

eV/atom

Energy above Hull

0.0759

eV/atom

Uncorrected Energy

-7.2359

eV/atom

Volume/atom

12.26

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0021

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.054400

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.667

Element Family

Metalloid-Nonmetal

Solute Fraction

0.333

Interstitial Fraction

0.167

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9736

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.0949

J/mol·K

Ω Parameter

0.9142

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.757%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7018

smaller = more stable mixing

VEC

4.667

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.648

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7023

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwvmk aaadzopn

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-780430

Reference Citation

The crystal structure and related material properties of VFe2(PO4)3 were obtained from the Materials Project database (MP-ID: mp-780430, 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_VFe2(PO4)3
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.43947482
_cell_length_b   8.43947482
_cell_length_c   8.43947559
_cell_angle_alpha   61.69571963
_cell_angle_beta   61.69571963
_cell_angle_gamma   61.69572487
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2(PO4)3
_chemical_formula_sum   'V2 Fe4 P6 O24'
_cell_volume   441.19817900
_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
  Fe  Fe2  1  0.64635600  0.64635600  0.64635600  1.0
  Fe  Fe3  1  0.14635600  0.14635600  0.14635600  1.0
  Fe  Fe4  1  0.85364400  0.85364400  0.85364400  1.0
  Fe  Fe5  1  0.35364400  0.35364400  0.35364400  1.0
  P  P6  1  0.95274300  0.25000000  0.54725700  1.0
  P  P7  1  0.54725700  0.95274300  0.25000000  1.0
  P  P8  1  0.25000000  0.54725700  0.95274300  1.0
  P  P9  1  0.75000000  0.45274300  0.04725700  1.0
  P  P10  1  0.45274300  0.04725700  0.75000000  1.0
  P  P11  1  0.04725700  0.75000000  0.45274300  1.0
  O  O12  1  0.50408200  0.10636700  0.32432500  1.0
  O  O13  1  0.32432500  0.50408200  0.10636700  1.0
  O  O14  1  0.10636700  0.32432500  0.50408200  1.0
  O  O15  1  0.93757100  0.09561900  0.75005400  1.0
  O  O16  1  0.99591800  0.17567500  0.39363300  1.0
  O  O17  1  0.74994600  0.40438100  0.56242900  1.0
  O  O18  1  0.75005400  0.93757100  0.09561900  1.0
  O  O19  1  0.56242900  0.74994600  0.40438100  1.0
  O  O20  1  0.82432500  0.60636700  0.00408200  1.0
  O  O21  1  0.40438100  0.56242900  0.74994600  1.0
  O  O22  1  0.90438100  0.24994600  0.06242900  1.0
  O  O23  1  0.60636700  0.00408200  0.82432500  1.0
  O  O24  1  0.39363300  0.99591800  0.17567500  1.0
  O  O25  1  0.09561900  0.75005400  0.93757100  1.0
  O  O26  1  0.59561900  0.43757100  0.25005400  1.0
  O  O27  1  0.17567500  0.39363300  0.99591800  1.0
  O  O28  1  0.43757100  0.25005400  0.59561900  1.0
  O  O29  1  0.24994600  0.06242900  0.90438100  1.0
  O  O30  1  0.25005400  0.59561900  0.43757100  1.0
  O  O31  1  0.00408200  0.82432500  0.60636700  1.0
  O  O32  1  0.06242900  0.90438100  0.24994600  1.0
  O  O33  1  0.89363300  0.67567500  0.49591800  1.0
  O  O34  1  0.67567500  0.49591800  0.89363300  1.0
  O  O35  1  0.49591800  0.89363300  0.67567500  1.0

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