VFe2Ni3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-764497 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

VFe2Ni3(PO4)6

MP-ID

mp-764497

Elements

Sites

Density

3.4591

g/cm³

Volume

436.14

Å³

Cell a

8.3846

Cell b

8.3846

Cell c

8.3846

α Angle

62.08

β Angle

62.08

γ Angle

62.08

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
14.72	6.0162	2.9	(1,1,0)
20.54	4.3231	96.3	(1,0,-1)
21.21	4.1882	11.8	(2,1,1)
24.47	3.6384	100.0	(2,1,0)
25.37	3.5107	16.0	(2,0,0)
29.70	3.0081	8.6	(2,2,0)
31.93	2.8028	15.0	(2,0,-1)
32.86	2.7253	4.3	(2,1,-1)
33.73	2.6570	48.1	(3,2,1)
33.73	2.6570	24.1	(3,1,2)
35.98	2.4960	45.0	(2,-1,-1)
36.39	2.4692	6.2	(3,1,0)
37.58	2.3937	1.3	(3,3,2)
38.84	2.3184	2.7	(3,2,0)
41.79	2.1616	2.2	(2,0,-2)
43.20	2.0941	10.9	(4,2,2)
43.99	2.0582	2.2	(3,1,-1)
45.22	2.0054	6.4	(3,3,0)
45.52	1.9928	4.2	(4,3,2)
48.29	1.8846	32.6	(4,3,1)
49.33	1.8472	5.5	(4,1,0)
49.52	1.8407	1.6	(2,2,-2)
50.15	1.8192	18.7	(4,2,0)
50.15	1.8192	9.4	(4,0,2)

Get direct link

Energy Properties

Formation Energy/atom

-2.19616

eV/atom

Energy/atom

-7.60195

eV/atom

Energy above Hull

0.0956

eV/atom

Uncorrected Energy

-6.7596

eV/atom

Volume/atom

12.12

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

15.0246

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034450

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

1.0361

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6144

J/mol·K

Ω Parameter

0.9312

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.093%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6814

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.651

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtvdw aaaczbyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-764497

Reference Citation

The crystal structure and related material properties of VFe2Ni3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-764497, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_VFe2Ni3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38459120
_cell_length_b   8.38459120
_cell_length_c   8.38459142
_cell_angle_alpha   62.07583943
_cell_angle_beta   62.07583943
_cell_angle_gamma   62.07583478
_symmetry_Int_Tables_number   1
_chemical_formula_structural   VFe2Ni3(PO4)6
_chemical_formula_sum   'V1 Fe2 Ni3 P6 O24'
_cell_volume   436.14495608
_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  0.85455900  0.85455900  0.85455900  1.0
  Fe  Fe1  1  0.00419500  0.00419500  0.00419500  1.0
  Fe  Fe2  1  0.50214900  0.50214900  0.50214900  1.0
  Ni  Ni3  1  0.35735600  0.35735600  0.35735600  1.0
  Ni  Ni4  1  0.14493800  0.14493800  0.14493800  1.0
  Ni  Ni5  1  0.64194800  0.64194800  0.64194800  1.0
  P  P6  1  0.45252300  0.74599100  0.04622800  1.0
  P  P7  1  0.74599100  0.04622800  0.45252300  1.0
  P  P8  1  0.04622800  0.45252300  0.74599100  1.0
  P  P9  1  0.95338500  0.54694700  0.24898500  1.0
  P  P10  1  0.24898500  0.95338500  0.54694700  1.0
  P  P11  1  0.54694700  0.24898500  0.95338500  1.0
  O  O12  1  0.67073900  0.89489300  0.49713300  1.0
  O  O13  1  0.89489300  0.49713300  0.67073900  1.0
  O  O14  1  0.49713300  0.67073900  0.89489300  1.0
  O  O15  1  0.25421500  0.90325000  0.06026600  1.0
  O  O16  1  0.62052600  0.82614100  0.98403500  1.0
  O  O17  1  0.45262400  0.60028600  0.24638600  1.0
  O  O18  1  0.90325000  0.06026600  0.25421500  1.0
  O  O19  1  0.60028600  0.24638600  0.45262400  1.0
  O  O20  1  0.99179800  0.39753600  0.17210000  1.0
  O  O21  1  0.24638600  0.45262400  0.60028600  1.0
  O  O22  1  0.93192800  0.75489600  0.08747900  1.0
  O  O23  1  0.17210000  0.99179800  0.39753600  1.0
  O  O24  1  0.82614100  0.98403500  0.62052600  1.0
  O  O25  1  0.06026600  0.25421500  0.90325000  1.0
  O  O26  1  0.74932200  0.56616600  0.39931900  1.0
  O  O27  1  0.98403500  0.62052600  0.82614100  1.0
  O  O28  1  0.39931900  0.74932200  0.56616600  1.0
  O  O29  1  0.08747900  0.93192800  0.75489600  1.0
  O  O30  1  0.56616600  0.39931900  0.74932200  1.0
  O  O31  1  0.39753600  0.17210000  0.99179800  1.0
  O  O32  1  0.75489600  0.08747900  0.93192800  1.0
  O  O33  1  0.51893500  0.31319800  0.10762900  1.0
  O  O34  1  0.10762900  0.51893500  0.31319800  1.0
  O  O35  1  0.31319800  0.10762900  0.51893500  1.0

Get direct link