Cr2Fe3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-776011 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr2Fe3Ni(PO4)6

MP-ID

mp-776011

Elements

Sites

Density

3.4289

g/cm³

Volume

435.87

Å³

Cell a

8.3978

Cell b

8.3978

Cell c

8.3978

α Angle

61.82

β Angle

61.82

γ Angle

61.82

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
14.73	6.0156	1.2	(1,1,0)
20.59	4.3140	84.9	(1,0,-1)
21.18	4.1958	12.4	(2,1,1)
24.48	3.6367	100.0	(2,1,0)
25.41	3.5057	12.7	(2,0,0)
29.70	3.0078	7.6	(2,2,0)
32.00	2.7972	9.5	(2,0,-1)
32.00	2.7972	4.7	(1,0,-2)
32.92	2.7207	2.9	(2,1,-1)
33.68	2.6608	70.6	(3,2,1)
36.06	2.4907	42.5	(2,-1,-1)
36.41	2.4673	4.5	(3,1,0)
36.41	2.4673	2.2	(1,0,3)
38.85	2.3178	2.6	(3,2,0)
41.88	2.1570	1.6	(2,0,-2)
43.12	2.0979	8.4	(4,2,2)
44.07	2.0550	1.3	(3,1,-1)
44.81	2.0224	1.0	(4,2,1)
45.22	2.0052	6.2	(4,1,1)
45.40	1.9975	3.8	(4,3,2)
48.24	1.8866	27.1	(4,3,1)
49.38	1.8455	3.7	(4,1,0)
49.38	1.8455	1.9	(1,0,4)
49.62	1.8371	1.9	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.30882

eV/atom

Energy/atom

-7.91272

eV/atom

Energy above Hull

0.0728

eV/atom

Uncorrected Energy

-7.0851

eV/atom

Volume/atom

12.11

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.0939

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055280

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

1.3188

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.053%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6952

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.674

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabzkdk aaadrsxi aaadzqyi

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-776011

Reference Citation

The crystal structure and related material properties of Cr2Fe3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-776011, 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_Cr2Fe3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.39784236
_cell_length_b   8.39784236
_cell_length_c   8.39784175
_cell_angle_alpha   61.82177579
_cell_angle_beta   61.82177579
_cell_angle_gamma   61.82177996
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2Fe3Ni(PO4)6
_chemical_formula_sum   'Cr2 Fe3 Ni1 P6 O24'
_cell_volume   435.86888353
_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
  Cr  Cr0  1  0.99902900  0.99902900  0.99902900  1.0
  Cr  Cr1  1  0.49944800  0.49944800  0.49944800  1.0
  Fe  Fe2  1  0.14577100  0.14577100  0.14577100  1.0
  Fe  Fe3  1  0.35307000  0.35307000  0.35307000  1.0
  Fe  Fe4  1  0.64677400  0.64677400  0.64677400  1.0
  Ni  Ni5  1  0.85656800  0.85656800  0.85656800  1.0
  P  P6  1  0.75080900  0.04906800  0.45210300  1.0
  P  P7  1  0.04906800  0.45210300  0.75080900  1.0
  P  P8  1  0.45210300  0.75080900  0.04906800  1.0
  P  P9  1  0.54972300  0.24902800  0.95017500  1.0
  P  P10  1  0.95017500  0.54972300  0.24902800  1.0
  P  P11  1  0.24902800  0.95017500  0.54972300  1.0
  O  O12  1  0.32660600  0.10422100  0.50255400  1.0
  O  O13  1  0.50255400  0.32660600  0.10422100  1.0
  O  O14  1  0.90317100  0.06340600  0.24686300  1.0
  O  O15  1  0.10422100  0.50255400  0.32660600  1.0
  O  O16  1  0.82336100  0.01186500  0.60373100  1.0
  O  O17  1  0.59534400  0.25360400  0.43365100  1.0
  O  O18  1  0.06340600  0.24686300  0.90317100  1.0
  O  O19  1  0.25360400  0.43365100  0.59534400  1.0
  O  O20  1  0.39477000  0.17387100  0.99499400  1.0
  O  O21  1  0.43365100  0.59534400  0.25360400  1.0
  O  O22  1  0.75200300  0.09807500  0.93736200  1.0
  O  O23  1  0.99499400  0.39477000  0.17387100  1.0
  O  O24  1  0.01186500  0.60373100  0.82336100  1.0
  O  O25  1  0.24686300  0.90317100  0.06340600  1.0
  O  O26  1  0.56182300  0.40454400  0.74690500  1.0
  O  O27  1  0.60373100  0.82336100  0.01186500  1.0
  O  O28  1  0.74690500  0.56182300  0.40454400  1.0
  O  O29  1  0.93736200  0.75200300  0.09807500  1.0
  O  O30  1  0.40454400  0.74690500  0.56182300  1.0
  O  O31  1  0.17387100  0.99499400  0.39477000  1.0
  O  O32  1  0.89460800  0.49572800  0.67537400  1.0
  O  O33  1  0.09807500  0.93736200  0.75200300  1.0
  O  O34  1  0.49572800  0.67537400  0.89460800  1.0
  O  O35  1  0.67537400  0.89460800  0.49572800  1.0

Get direct link