Cr3Co(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757861 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr3Co(PO4)6

MP-ID

mp-757861

Elements

Sites

Density

2.8777

g/cm³

Volume

452.83

Å³

Cell a

8.7299

Cell b

8.5132

Cell c

8.5132

α Angle

60.00

β Angle

60.82

γ Angle

60.82

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
14.54	6.0931	14.4	(1,0,1)
14.54	6.0931	28.8	(1,1,0)
20.36	4.3623	59.8	(2,1,1)
20.87	4.2566	29.2	(1,2,1)
24.28	3.6661	100.0	(2,2,1)
24.68	3.6074	4.5	(2,0,0)
29.32	3.0465	49.6	(2,2,0)
32.39	2.7638	15.8	(2,3,2)
32.54	2.7520	16.2	(3,2,1)
32.54	2.7520	15.8	(2,1,-1)
36.26	2.4774	8.2	(3,3,2)
36.26	2.4774	1.6	(0,1,3)
36.56	2.4575	13.3	(1,3,0)
41.40	2.1811	1.1	(2,0,-2)
43.21	2.0938	2.8	(4,2,1)
43.21	2.0938	3.1	(2,-1,-2)
43.73	2.0700	1.4	(4,3,2)
44.38	2.0413	3.7	(3,4,2)
44.61	2.0310	1.1	(4,3,3)
45.12	2.0093	2.5	(3,4,3)
46.80	1.9411	6.2	(4,3,1)
46.80	1.9411	6.2	(3,2,-1)
47.54	1.9128	4.1	(3,4,1)
47.54	1.9128	4.5	(1,4,3)

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Energy Properties

Formation Energy/atom

-2.20047

eV/atom

Energy/atom

-7.71036

eV/atom

Energy above Hull

0.0917

eV/atom

Uncorrected Energy

-7.0009

eV/atom

Volume/atom

13.32

Å³

c/a Ratio

0.9752

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

6.9979

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.015450

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.706

Element Family

Metalloid-Nonmetal

Solute Fraction

0.294

Interstitial Fraction

0.176

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8699

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2323

J/mol·K

Ω Parameter

6.1537

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.315%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6690

smaller = more stable mixing

VEC

4.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.398

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabtkyw aaadzjmx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757861

Reference Citation

The crystal structure and related material properties of Cr3Co(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757861, 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_Cr3Co(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.72989485
_cell_length_b   8.51317699
_cell_length_c   8.51317640
_cell_angle_alpha   59.99999840
_cell_angle_beta   60.81784445
_cell_angle_gamma   60.81785184
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Co(PO4)6
_chemical_formula_sum   'Cr3 Co1 P6 O24'
_cell_volume   452.83164761
_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  0.07210400  0.64263200  0.64263200  1.0
  Cr  Cr1  1  0.42578200  0.85807200  0.85807200  1.0
  Cr  Cr2  1  0.92460200  0.35846600  0.35846600  1.0
  Co  Co3  1  0.56779700  0.14406800  0.14406800  1.0
  P  P4  1  0.25285100  0.25028800  0.52854200  1.0
  P  P5  1  0.25285100  0.96832100  0.25028800  1.0
  P  P6  1  0.25285100  0.52854200  0.96832100  1.0
  P  P7  1  0.74701600  0.46276800  0.03499500  1.0
  P  P8  1  0.74701600  0.03499500  0.75522100  1.0
  P  P9  1  0.74701600  0.75522100  0.46276800  1.0
  O  O10  1  0.07626400  0.13854200  0.28003900  1.0
  O  O11  1  0.07626400  0.50515400  0.13854200  1.0
  O  O12  1  0.07626400  0.28003900  0.50515400  1.0
  O  O13  1  0.27000400  0.07469500  0.71200100  1.0
  O  O14  1  0.23333000  0.42063900  0.56369100  1.0
  O  O15  1  0.42923600  0.23012700  0.35384900  1.0
  O  O16  1  0.27000400  0.94330000  0.07469500  1.0
  O  O17  1  0.23333000  0.78233900  0.42063900  1.0
  O  O18  1  0.23333000  0.56369100  0.78233900  1.0
  O  O19  1  0.57279300  0.63586600  0.00932200  1.0
  O  O20  1  0.73452400  0.27846800  0.05483100  1.0
  O  O21  1  0.57279300  0.00932200  0.78201800  1.0
  O  O22  1  0.42923600  0.98678900  0.23012700  1.0
  O  O23  1  0.27000400  0.71200100  0.94330000  1.0
  O  O24  1  0.42923600  0.35384900  0.98678900  1.0
  O  O25  1  0.76385600  0.43386700  0.22020600  1.0
  O  O26  1  0.76385600  0.22020600  0.58207000  1.0
  O  O27  1  0.73452400  0.05483100  0.93217900  1.0
  O  O28  1  0.57279300  0.78201800  0.63586600  1.0
  O  O29  1  0.76385600  0.58207000  0.43386700  1.0
  O  O30  1  0.73452400  0.93217900  0.27846800  1.0
  O  O31  1  0.92336500  0.71963600  0.49140300  1.0
  O  O32  1  0.92336500  0.49140300  0.86559400  1.0
  O  O33  1  0.92336500  0.86559400  0.71963600  1.0

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