CrFe3Co2(PO4)6

High-Entropy Materials HEA

MP-ID: mp-758226 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CrFe3Co2(PO4)6

MP-ID

mp-758226

Elements

Sites

Density

3.4362

g/cm³

Volume

438.42

Å³

Cell a

8.4140

Cell b

8.4140

Cell c

8.4140

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
14.70	6.0273	3.2	(1,1,0)
20.55	4.3225	90.4	(1,0,-1)
21.13	4.2039	2.8	(1,1,2)
21.13	4.2039	5.6	(2,1,1)
24.43	3.6438	100.0	(2,1,0)
25.36	3.5126	17.2	(2,0,0)
29.64	3.0136	4.5	(2,0,2)
29.64	3.0136	2.2	(2,2,0)
31.93	2.8027	15.3	(2,0,-1)
32.86	2.7260	5.5	(2,1,-1)
33.62	2.6660	48.1	(3,1,2)
33.62	2.6660	24.1	(3,2,1)
35.99	2.4956	42.2	(2,-1,-1)
36.34	2.4721	3.5	(3,1,0)
37.38	2.4055	1.1	(3,3,2)
38.78	2.3223	1.4	(3,0,2)
41.80	2.1612	1.2	(2,0,-2)
43.03	2.1019	10.0	(4,2,2)
43.98	2.0590	2.3	(3,1,-1)
45.13	2.0091	6.5	(3,3,0)
45.31	2.0013	4.1	(4,3,2)
48.14	1.8903	20.9	(4,1,3)
48.14	1.8903	10.4	(4,3,1)
49.28	1.8491	5.3	(4,1,0)

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Energy Properties

Formation Energy/atom

-2.24093

eV/atom

Energy/atom

-7.81242

eV/atom

Energy above Hull

0.0745

eV/atom

Uncorrected Energy

-7.0199

eV/atom

Volume/atom

12.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

25.7702

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.058780

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

1.9598

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.956%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6860

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.754

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbkq aaaczepz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-758226

Reference Citation

The crystal structure and related material properties of CrFe3Co2(PO4)6 were obtained from the Materials Project database (MP-ID: mp-758226, 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_CrFe3Co2(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.41403374
_cell_length_b   8.41403374
_cell_length_c   8.41403411
_cell_angle_alpha   61.82409773
_cell_angle_beta   61.82409773
_cell_angle_gamma   61.82410421
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrFe3Co2(PO4)6
_chemical_formula_sum   'Cr1 Fe3 Co2 P6 O24'
_cell_volume   438.41654163
_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  0.85839700  0.85839700  0.85839700  1.0
  Fe  Fe1  1  0.35469500  0.35469500  0.35469500  1.0
  Fe  Fe2  1  0.14498700  0.14498700  0.14498700  1.0
  Fe  Fe3  1  0.64465800  0.64465800  0.64465800  1.0
  Co  Co4  1  0.00181500  0.00181500  0.00181500  1.0
  Co  Co5  1  0.49978400  0.49978400  0.49978400  1.0
  P  P6  1  0.74984100  0.04545000  0.45624500  1.0
  P  P7  1  0.04545000  0.45624500  0.74984100  1.0
  P  P8  1  0.45624500  0.74984100  0.04545000  1.0
  P  P9  1  0.54697600  0.24874300  0.95183400  1.0
  P  P10  1  0.95183400  0.54697600  0.24874300  1.0
  P  P11  1  0.24874300  0.95183400  0.54697600  1.0
  O  O12  1  0.89133000  0.49662100  0.67702300  1.0
  O  O13  1  0.49662100  0.67702300  0.89133000  1.0
  O  O14  1  0.67702300  0.89133000  0.49662100  1.0
  O  O15  1  0.90555600  0.06042000  0.25412600  1.0
  O  O16  1  0.82065700  0.00288300  0.61293000  1.0
  O  O17  1  0.59491200  0.24779700  0.44111300  1.0
  O  O18  1  0.06042000  0.25412600  0.90555600  1.0
  O  O19  1  0.24779700  0.44111300  0.59491200  1.0
  O  O20  1  0.39187900  0.17613500  0.99464600  1.0
  O  O21  1  0.44111300  0.59491200  0.24779700  1.0
  O  O22  1  0.74880500  0.09166000  0.93692400  1.0
  O  O23  1  0.99464600  0.39187900  0.17613500  1.0
  O  O24  1  0.00288300  0.61293000  0.82065700  1.0
  O  O25  1  0.25412600  0.90555600  0.06042000  1.0
  O  O26  1  0.56237600  0.40399500  0.75037500  1.0
  O  O27  1  0.61293000  0.82065700  0.00288300  1.0
  O  O28  1  0.75037500  0.56237600  0.40399500  1.0
  O  O29  1  0.93692400  0.74880500  0.09166000  1.0
  O  O30  1  0.40399500  0.75037500  0.56237600  1.0
  O  O31  1  0.17613500  0.99464600  0.39187900  1.0
  O  O32  1  0.09166000  0.93692400  0.74880500  1.0
  O  O33  1  0.31886600  0.10792700  0.50760900  1.0
  O  O34  1  0.50760900  0.31886600  0.10792700  1.0
  O  O35  1  0.10792700  0.50760900  0.31886600  1.0

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