Fe3CuNi2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-767442 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Fe3CuNi2(PO4)6

MP-ID

mp-767442

Elements

Sites

Density

3.4595

g/cm³

Volume

440.78

Å³

Cell a

8.4815

Cell b

8.4815

Cell c

8.4815

α Angle

60.96

β Angle

60.96

γ Angle

60.96

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
14.67	6.0398	3.4	(1,1,0)
20.64	4.3023	100.0	(1,0,-1)
20.95	4.2399	10.3	(2,1,1)
24.41	3.6470	99.3	(2,1,0)
25.42	3.5042	17.1	(2,0,0)
29.58	3.0199	8.9	(2,2,0)
32.07	2.7906	5.2	(2,-1,0)
32.07	2.7906	10.3	(2,0,-1)
32.97	2.7170	6.2	(2,1,-1)
33.37	2.6854	79.4	(3,2,1)
36.16	2.4839	45.9	(2,-1,-1)
36.35	2.4718	3.3	(3,1,0)
36.90	2.4362	2.0	(3,3,2)
38.71	2.3260	1.2	(3,2,0)
42.00	2.1512	2.7	(2,0,-2)
42.65	2.1199	11.3	(4,2,2)
44.11	2.0530	2.3	(3,1,-1)
44.50	2.0359	1.3	(4,2,1)
44.81	2.0225	4.2	(4,3,2)
45.03	2.0133	8.3	(4,1,1)
47.83	1.9016	34.6	(4,3,1)
49.32	1.8478	4.7	(4,1,0)
49.73	1.8333	1.5	(2,2,-2)
50.02	1.8235	30.6	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.10848

eV/atom

Energy/atom

-7.45052

eV/atom

Energy above Hull

0.0649

eV/atom

Uncorrected Energy

-6.6634

eV/atom

Volume/atom

12.24

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.9998

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.043100

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

0.9397

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.866%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6717

smaller = more stable mixing

VEC

5.028

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-3.429

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzfcy aaadzkyh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-767442

Reference Citation

The crystal structure and related material properties of Fe3CuNi2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-767442, 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_Fe3CuNi2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.48152107
_cell_length_b   8.48152107
_cell_length_c   8.48152090
_cell_angle_alpha   60.96258392
_cell_angle_beta   60.96258392
_cell_angle_gamma   60.96258506
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Fe3CuNi2(PO4)6
_chemical_formula_sum   'Fe3 Cu1 Ni2 P6 O24'
_cell_volume   440.78249693
_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  0.14367900  0.14367900  0.14367900  1.0
  Fe  Fe1  1  0.35520400  0.35520400  0.35520400  1.0
  Fe  Fe2  1  0.64363400  0.64363400  0.64363400  1.0
  Cu  Cu3  1  0.85573400  0.85573400  0.85573400  1.0
  Ni  Ni4  1  0.99958500  0.99958500  0.99958500  1.0
  Ni  Ni5  1  0.49992800  0.49992800  0.49992800  1.0
  P  P6  1  0.75034300  0.04461900  0.45601500  1.0
  P  P7  1  0.04461900  0.45601500  0.75034300  1.0
  P  P8  1  0.45601500  0.75034300  0.04461900  1.0
  P  P9  1  0.54576600  0.24877100  0.95233700  1.0
  P  P10  1  0.95233700  0.54576600  0.24877100  1.0
  P  P11  1  0.24877100  0.95233700  0.54576600  1.0
  O  O12  1  0.31709300  0.10908300  0.50572600  1.0
  O  O13  1  0.50572600  0.31709300  0.10908300  1.0
  O  O14  1  0.90845600  0.05920900  0.25610700  1.0
  O  O15  1  0.10908300  0.50572600  0.31709300  1.0
  O  O16  1  0.81359700  0.01641800  0.61166500  1.0
  O  O17  1  0.59207500  0.24533800  0.43696900  1.0
  O  O18  1  0.05920900  0.25610700  0.90845600  1.0
  O  O19  1  0.24533800  0.43696900  0.59207500  1.0
  O  O20  1  0.38895700  0.18185400  0.99326400  1.0
  O  O21  1  0.43696900  0.59207500  0.24533800  1.0
  O  O22  1  0.74441000  0.08891300  0.94416000  1.0
  O  O23  1  0.99326400  0.38895700  0.18185400  1.0
  O  O24  1  0.01641800  0.61166500  0.81359700  1.0
  O  O25  1  0.25610700  0.90845600  0.05920900  1.0
  O  O26  1  0.56180500  0.40711500  0.75380800  1.0
  O  O27  1  0.61166500  0.81359700  0.01641800  1.0
  O  O28  1  0.75380800  0.56180500  0.40711500  1.0
  O  O29  1  0.94416000  0.74441000  0.08891300  1.0
  O  O30  1  0.40711500  0.75380800  0.56180500  1.0
  O  O31  1  0.18185400  0.99326400  0.38895700  1.0
  O  O32  1  0.88808000  0.49721900  0.68306900  1.0
  O  O33  1  0.08891300  0.94416000  0.74441000  1.0
  O  O34  1  0.49721900  0.68306900  0.88808000  1.0
  O  O35  1  0.68306900  0.88808000  0.49721900  1.0

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