Cr2CoNi3(PO4)6

High-Entropy Materials HEA

MP-ID: mp-757291 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr2CoNi3(PO4)6

MP-ID

mp-757291

Elements

Sites

Density

3.5178

g/cm³

Volume

429.01

Å³

Cell a

8.3455

Cell b

8.3455

Cell c

8.3454

α Angle

61.96

β Angle

61.96

γ Angle

61.96

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
14.81	5.9835	2.3	(1,1,0)
20.68	4.2957	32.3	(1,-1,0)
20.68	4.2957	64.6	(1,0,-1)
21.31	4.1691	18.8	(2,1,1)
24.61	3.6180	100.0	(2,1,0)
25.53	3.4895	15.8	(2,0,0)
29.87	2.9918	11.6	(2,2,0)
32.14	2.7852	15.8	(2,0,-1)
33.07	2.7085	1.2	(2,-1,1)
33.07	2.7085	2.5	(2,1,-1)
33.90	2.6445	63.7	(3,2,1)
36.22	2.4801	30.8	(2,-1,-1)
36.22	2.4801	15.4	(1,1,-2)
36.60	2.4550	10.4	(3,1,0)
37.73	2.3841	1.9	(3,3,2)
39.07	2.3056	2.6	(3,2,0)
42.07	2.1478	1.6	(2,0,-2)
43.41	2.0846	8.6	(4,2,2)
43.41	2.0846	4.3	(2,2,4)
44.28	2.0456	1.4	(3,1,-1)
45.48	1.9945	5.1	(3,3,0)
45.73	1.9842	3.8	(4,3,2)
46.74	1.9435	1.6	(4,3,3)
48.54	1.8754	36.1	(4,3,1)

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Energy Properties

Formation Energy/atom

-2.12049

eV/atom

Energy/atom

-7.53781

eV/atom

Energy above Hull

0.1198

eV/atom

Uncorrected Energy

-6.7115

eV/atom

Volume/atom

11.92

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

18.7729

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.043760

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

2.3296

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.825%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6860

smaller = more stable mixing

VEC

4.917

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.493

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6438

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabwbmw aaadzmqz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-757291

Reference Citation

The crystal structure and related material properties of Cr2CoNi3(PO4)6 were obtained from the Materials Project database (MP-ID: mp-757291, 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_Cr2CoNi3(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.34544509
_cell_length_b   8.34544509
_cell_length_c   8.34544489
_cell_angle_alpha   61.95934290
_cell_angle_beta   61.95934290
_cell_angle_gamma   61.95934831
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr2CoNi3(PO4)6
_chemical_formula_sum   'Cr2 Co1 Ni3 P6 O24'
_cell_volume   429.00947989
_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  0.00055100  0.00055100  0.00055100  1.0
  Cr  Cr1  1  0.50027400  0.50027400  0.50027400  1.0
  Co  Co2  1  0.86028400  0.86028400  0.86028400  1.0
  Ni  Ni3  1  0.35774900  0.35774900  0.35774900  1.0
  Ni  Ni4  1  0.14198300  0.14198300  0.14198300  1.0
  Ni  Ni5  1  0.64181600  0.64181600  0.64181600  1.0
  P  P6  1  0.45872800  0.75021400  0.04487200  1.0
  P  P7  1  0.75021400  0.04487200  0.45872800  1.0
  P  P8  1  0.04487200  0.45872800  0.75021400  1.0
  P  P9  1  0.95041500  0.54709600  0.24806000  1.0
  P  P10  1  0.24806000  0.95041500  0.54709600  1.0
  P  P11  1  0.54709600  0.24806000  0.95041500  1.0
  O  O12  1  0.66688500  0.89782300  0.49842100  1.0
  O  O13  1  0.89782300  0.49842100  0.66688500  1.0
  O  O14  1  0.49842100  0.66688500  0.89782300  1.0
  O  O15  1  0.25373900  0.90440900  0.05451000  1.0
  O  O16  1  0.61586100  0.82467300  0.00233900  1.0
  O  O17  1  0.43963900  0.60269700  0.25208200  1.0
  O  O18  1  0.90440900  0.05451000  0.25373900  1.0
  O  O19  1  0.60269700  0.25208200  0.43963900  1.0
  O  O20  1  0.99083100  0.39607100  0.17143900  1.0
  O  O21  1  0.25208200  0.43963900  0.60269700  1.0
  O  O22  1  0.93720400  0.75475000  0.08734900  1.0
  O  O23  1  0.17143900  0.99083100  0.39607100  1.0
  O  O24  1  0.82467300  0.00233900  0.61586100  1.0
  O  O25  1  0.05451000  0.25373900  0.90440900  1.0
  O  O26  1  0.74450700  0.56786100  0.39771200  1.0
  O  O27  1  0.00233900  0.61586100  0.82467300  1.0
  O  O28  1  0.39771200  0.74450700  0.56786100  1.0
  O  O29  1  0.08734900  0.93720400  0.75475000  1.0
  O  O30  1  0.56786100  0.39771200  0.74450700  1.0
  O  O31  1  0.39607100  0.17143900  0.99083100  1.0
  O  O32  1  0.75475000  0.08734900  0.93720400  1.0
  O  O33  1  0.51379600  0.32201600  0.10132000  1.0
  O  O34  1  0.10132000  0.51379600  0.32201600  1.0
  O  O35  1  0.32201600  0.10132000  0.51379600  1.0

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