VFe3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774165 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VFe3(PO4)6

MP-ID

mp-774165

Elements

Sites

Density

2.7568

g/cm³

Volume

474.83

Å³

Cell a

8.8628

Cell b

8.8628

Cell c

8.8628

α Angle

58.45

β Angle

58.45

γ Angle

58.45

Space Group

Point Group

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
14.31	6.1904	44.7	(1,1,0)
20.05	4.4290	57.9	(2,1,1)
20.52	4.3273	18.5	(1,0,-1)
20.52	4.3273	9.3	(1,-1,0)
23.89	3.7251	100.0	(2,1,0)
24.32	3.6600	4.9	(2,2,2)
28.85	3.0952	49.7	(2,2,0)
31.85	2.8096	4.9	(1,0,-2)
31.85	2.8096	9.9	(2,0,-1)
32.03	2.7945	32.5	(3,2,1)
35.66	2.5175	3.3	(1,0,3)
35.66	2.5175	6.5	(3,1,0)
35.95	2.4984	4.5	(1,1,-2)
35.95	2.4984	9.1	(2,-1,-1)
40.75	2.2145	1.2	(4,2,2)
42.53	2.1254	5.8	(4,3,2)
43.02	2.1025	1.4	(4,2,1)
43.62	2.0749	2.4	(3,1,-1)
43.62	2.0749	1.2	(3,-1,1)
43.88	2.0635	1.7	(1,1,4)
44.35	2.0425	2.3	(3,0,-1)
46.04	1.9713	4.0	(3,1,4)
46.04	1.9713	8.1	(4,3,1)
46.73	1.9441	6.1	(3,2,-1)

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Energy Properties

Formation Energy/atom

-2.21746

eV/atom

Energy/atom

-7.68034

eV/atom

Energy above Hull

0.0754

eV/atom

Uncorrected Energy

-6.9463

eV/atom

Volume/atom

13.97

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

10.9989

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.023160

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

0.8144

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.527%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6541

smaller = more stable mixing

VEC

4.559

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.830

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjnf aaadzjpj

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774165

Reference Citation

The crystal structure and related material properties of VFe3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774165, 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_VFe3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.86278251
_cell_length_b   8.86278251
_cell_length_c   8.86278313
_cell_angle_alpha   58.45220494
_cell_angle_beta   58.45220494
_cell_angle_gamma   58.45220252
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe3(PO4)6
_chemical_formula_sum   'V1 Fe3 P6 O24'
_cell_volume   474.82663678
_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  0.85903300  0.85903300  0.85903300  1.0
  Fe  Fe1  1  0.14346300  0.14346300  0.14346300  1.0
  Fe  Fe2  1  0.35790900  0.35790900  0.35790900  1.0
  Fe  Fe3  1  0.64216500  0.64216500  0.64216500  1.0
  P  P4  1  0.03353700  0.46787400  0.75020600  1.0
  P  P5  1  0.46787400  0.75020600  0.03353700  1.0
  P  P6  1  0.75020600  0.03353700  0.46787400  1.0
  P  P7  1  0.24936500  0.96550800  0.53495900  1.0
  P  P8  1  0.53495900  0.24936500  0.96550800  1.0
  P  P9  1  0.96550800  0.53495900  0.24936500  1.0
  O  O10  1  0.13816700  0.51567300  0.26650300  1.0
  O  O11  1  0.26650300  0.13816700  0.51567300  1.0
  O  O12  1  0.06033500  0.28814700  0.92134500  1.0
  O  O13  1  0.51567300  0.26650300  0.13816700  1.0
  O  O14  1  0.21005900  0.45216400  0.57556000  1.0
  O  O15  1  0.99454700  0.64123000  0.78662700  1.0
  O  O16  1  0.28814700  0.92134500  0.06033500  1.0
  O  O17  1  0.45216400  0.57556000  0.21005900  1.0
  O  O18  1  0.57556000  0.21005900  0.45216400  1.0
  O  O19  1  0.22554100  0.98926000  0.36411900  1.0
  O  O20  1  0.07100900  0.93201600  0.71500900  1.0
  O  O21  1  0.36411900  0.22554100  0.98926000  1.0
  O  O22  1  0.64123000  0.78662700  0.99454700  1.0
  O  O23  1  0.92134500  0.06033500  0.28814700  1.0
  O  O24  1  0.78662700  0.99454700  0.64123000  1.0
  O  O25  1  0.41896000  0.78677600  0.56348400  1.0
  O  O26  1  0.56348400  0.41896000  0.78677600  1.0
  O  O27  1  0.71500900  0.07100900  0.93201600  1.0
  O  O28  1  0.98926000  0.36411900  0.22554100  1.0
  O  O29  1  0.78677600  0.56348400  0.41896000  1.0
  O  O30  1  0.49011900  0.72697300  0.86236000  1.0
  O  O31  1  0.93201600  0.71500900  0.07100900  1.0
  O  O32  1  0.72697300  0.86236000  0.49011900  1.0
  O  O33  1  0.86236000  0.49011900  0.72697300  1.0

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