Fe5Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-768933 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe5Ni(PO4)6

MP-ID

mp-768933

Elements

Sites

Density

3.4089

g/cm³

Volume

442.18

Å³

Cell a

8.4265

Cell b

8.4265

Cell c

8.4265

α Angle

62.02

β Angle

62.02

γ Angle

62.02

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
14.66	6.0440	2.1	(1,1,0)
20.46	4.3411	91.5	(1,0,-1)
21.11	4.2094	10.1	(2,1,1)
24.35	3.6549	100.0	(2,1,0)
25.26	3.5259	9.6	(2,0,0)
25.26	3.5259	4.8	(0,0,2)
29.56	3.0220	7.2	(2,2,0)
31.79	2.8146	14.9	(2,0,-1)
32.72	2.7369	3.9	(2,1,-1)
33.56	2.6702	75.7	(3,2,1)
35.83	2.5064	44.2	(2,-1,-1)
36.22	2.4802	5.2	(3,1,0)
38.66	2.3290	2.4	(3,2,0)
41.61	2.1706	2.0	(2,0,-2)
42.97	2.1047	9.1	(4,2,2)
43.80	2.0670	2.1	(3,1,-1)
44.62	2.0308	1.0	(4,2,1)
45.00	2.0147	4.8	(4,1,1)
45.00	2.0147	2.4	(3,3,0)
45.27	2.0031	3.9	(4,3,2)
46.28	1.9616	1.1	(4,3,3)
48.04	1.8938	29.0	(4,3,1)
49.10	1.8554	5.5	(4,1,0)
49.30	1.8484	1.7	(2,2,-2)

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Energy Properties

Formation Energy/atom

-2.22070

eV/atom

Energy/atom

-7.75887

eV/atom

Energy above Hull

0.0794

eV/atom

Uncorrected Energy

-6.9170

eV/atom

Volume/atom

12.28

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

26.5231

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.059980

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

0.7262

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.861%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6785

smaller = more stable mixing

VEC

4.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-4.198

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbug aaaczhos

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-768933

Reference Citation

The crystal structure and related material properties of Fe5Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-768933, 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_Fe5Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.42649389
_cell_length_b   8.42649389
_cell_length_c   8.42649378
_cell_angle_alpha   62.01863739
_cell_angle_beta   62.01863739
_cell_angle_gamma   62.01863922
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe5Ni(PO4)6
_chemical_formula_sum   'Fe5 Ni1 P6 O24'
_cell_volume   442.18362537
_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
  Fe  Fe0  1  0.99816100  0.99816100  0.99816100  1.0
  Fe  Fe1  1  0.35333800  0.35333800  0.35333800  1.0
  Fe  Fe2  1  0.49973200  0.49973200  0.49973200  1.0
  Fe  Fe3  1  0.14547500  0.14547500  0.14547500  1.0
  Fe  Fe4  1  0.64697300  0.64697300  0.64697300  1.0
  Ni  Ni5  1  0.85635400  0.85635400  0.85635400  1.0
  P  P6  1  0.45345500  0.75052300  0.04787500  1.0
  P  P7  1  0.75052300  0.04787500  0.45345500  1.0
  P  P8  1  0.04787500  0.45345500  0.75052300  1.0
  P  P9  1  0.95206100  0.54793400  0.24928800  1.0
  P  P10  1  0.24928800  0.95206100  0.54793400  1.0
  P  P11  1  0.54793400  0.24928800  0.95206100  1.0
  O  O12  1  0.67662800  0.89277600  0.49574000  1.0
  O  O13  1  0.89277600  0.49574000  0.67662800  1.0
  O  O14  1  0.49574000  0.67662800  0.89277600  1.0
  O  O15  1  0.24910000  0.90321900  0.06202400  1.0
  O  O16  1  0.60659000  0.82033600  0.01175500  1.0
  O  O17  1  0.43443000  0.59539600  0.25185200  1.0
  O  O18  1  0.90321900  0.06202400  0.24910000  1.0
  O  O19  1  0.59539600  0.25185200  0.43443000  1.0
  O  O20  1  0.99592900  0.39274100  0.17515800  1.0
  O  O21  1  0.25185200  0.43443000  0.59539600  1.0
  O  O22  1  0.93882900  0.74960000  0.09781000  1.0
  O  O23  1  0.17515800  0.99592900  0.39274100  1.0
  O  O24  1  0.82033600  0.01175500  0.60659000  1.0
  O  O25  1  0.06202400  0.24910000  0.90321900  1.0
  O  O26  1  0.74959800  0.56056500  0.40460600  1.0
  O  O27  1  0.01175500  0.60659000  0.82033600  1.0
  O  O28  1  0.40460600  0.74959800  0.56056500  1.0
  O  O29  1  0.09781000  0.93882900  0.74960000  1.0
  O  O30  1  0.56056500  0.40460600  0.74959800  1.0
  O  O31  1  0.39274100  0.17515800  0.99592900  1.0
  O  O32  1  0.74960000  0.09781000  0.93882900  1.0
  O  O33  1  0.50246900  0.32513700  0.10654100  1.0
  O  O34  1  0.10654100  0.50246900  0.32513700  1.0
  O  O35  1  0.32513700  0.10654100  0.50246900  1.0

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