V3Fe2Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774828 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

V3Fe2Ni(PO4)6

MP-ID

mp-774828

Elements

Sites

Density

3.3419

g/cm³

Volume

443.73

Å³

Cell a

8.4874

Cell b

8.4874

Cell c

8.4874

α Angle

61.17

β Angle

61.17

γ Angle

61.17

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
14.63	6.0529	2.1	(1,1,0)
20.57	4.3187	81.2	(1,0,-1)
20.94	4.2424	8.9	(2,1,1)
24.35	3.6560	100.0	(2,1,0)
25.33	3.5156	17.9	(2,0,0)
29.52	3.0264	8.9	(2,2,0)
31.95	2.8010	16.5	(2,0,-1)
32.85	2.7264	4.1	(2,1,-1)
32.85	2.7264	2.1	(2,-1,1)
33.34	2.6878	65.0	(3,2,1)
36.02	2.4934	11.9	(1,1,-2)
36.02	2.4934	23.8	(2,-1,-1)
36.25	2.4785	2.0	(3,1,0)
36.91	2.4352	1.7	(3,3,2)
38.62	2.3313	1.0	(3,0,2)
41.83	2.1593	1.2	(2,0,-2)
42.62	2.1212	9.3	(4,2,2)
43.96	2.0599	2.8	(3,1,-1)
44.43	2.0390	1.4	(4,2,1)
44.81	2.0227	4.9	(4,3,2)
44.93	2.0176	4.9	(3,3,0)
47.77	1.9039	31.6	(4,3,1)
49.17	1.8530	4.6	(4,1,0)
49.54	1.8400	1.6	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.46869

eV/atom

Energy/atom

-8.05802

eV/atom

Energy above Hull

0.0284

eV/atom

Uncorrected Energy

-7.2624

eV/atom

Volume/atom

12.33

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.9982

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.029290

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

1.1350

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

36.059%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7080

smaller = more stable mixing

VEC

4.639

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.187

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabukau aaadzlaq

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774828

Reference Citation

The crystal structure and related material properties of V3Fe2Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774828, 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_V3Fe2Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48744154
_cell_length_b   8.48744154
_cell_length_c   8.48744157
_cell_angle_alpha   61.17211407
_cell_angle_beta   61.17211407
_cell_angle_gamma   61.17210887
_symmetry_Int_Tables_number   1
_chemical_formula_structural   V3Fe2Ni(PO4)6
_chemical_formula_sum   'V3 Fe2 Ni1 P6 O24'
_cell_volume   443.73088953
_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  0.35671700  0.35671700  0.35671700  1.0
  V  V1  1  0.14147000  0.14147000  0.14147000  1.0
  V  V2  1  0.64372700  0.64372700  0.64372700  1.0
  Fe  Fe3  1  0.99680000  0.99680000  0.99680000  1.0
  Fe  Fe4  1  0.49897200  0.49897200  0.49897200  1.0
  Ni  Ni5  1  0.85817300  0.85817300  0.85817300  1.0
  P  P6  1  0.45856700  0.75216000  0.04340900  1.0
  P  P7  1  0.75216000  0.04340900  0.45856700  1.0
  P  P8  1  0.04340900  0.45856700  0.75216000  1.0
  P  P9  1  0.95783800  0.54187800  0.25116500  1.0
  P  P10  1  0.25116500  0.95783800  0.54187800  1.0
  P  P11  1  0.54187800  0.25116500  0.95783800  1.0
  O  O12  1  0.68900700  0.87978300  0.49574600  1.0
  O  O13  1  0.87978300  0.49574600  0.68900700  1.0
  O  O14  1  0.49574600  0.68900700  0.87978300  1.0
  O  O15  1  0.25777100  0.91163700  0.05867100  1.0
  O  O16  1  0.61208400  0.81052600  0.01575900  1.0
  O  O17  1  0.43252800  0.58760500  0.24068700  1.0
  O  O18  1  0.91163700  0.05867100  0.25777100  1.0
  O  O19  1  0.58760500  0.24068700  0.43252800  1.0
  O  O20  1  0.99756300  0.37952000  0.18714900  1.0
  O  O21  1  0.24068700  0.43252800  0.58760500  1.0
  O  O22  1  0.94842500  0.73553000  0.09559900  1.0
  O  O23  1  0.18714900  0.99756300  0.37952000  1.0
  O  O24  1  0.81052600  0.01575900  0.61208400  1.0
  O  O25  1  0.05867100  0.25777100  0.91163700  1.0
  O  O26  1  0.76189600  0.55215000  0.41614500  1.0
  O  O27  1  0.01575900  0.61208400  0.81052600  1.0
  O  O28  1  0.41614500  0.76189600  0.55215000  1.0
  O  O29  1  0.09559900  0.94842500  0.73553000  1.0
  O  O30  1  0.55215000  0.41614500  0.76189600  1.0
  O  O31  1  0.37952000  0.18714900  0.99756300  1.0
  O  O32  1  0.73553000  0.09559900  0.94842500  1.0
  O  O33  1  0.49211700  0.32586700  0.11533600  1.0
  O  O34  1  0.11533600  0.49211700  0.32586700  1.0
  O  O35  1  0.32586700  0.11533600  0.49211700  1.0

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