Cr3Ni(PO4)6

High-Entropy Materials HEA

MP-ID: mp-774406 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

Cr3Ni(PO4)6

MP-ID

mp-774406

Elements

Sites

Density

2.8114

g/cm³

Volume

463.36

Å³

Cell a

8.7929

Cell b

8.7929

Cell c

8.7929

α Angle

58.42

β Angle

58.42

γ Angle

58.42

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
14.43	6.1401	42.6	(1,1,0)
20.21	4.3939	58.3	(2,1,1)
20.70	4.2913	28.4	(1,0,-1)
24.09	3.6947	100.0	(2,1,0)
24.51	3.6319	4.5	(2,2,2)
29.09	3.0700	49.6	(2,2,0)
32.13	2.7862	15.4	(2,0,-1)
32.29	2.7723	32.7	(3,2,1)
35.97	2.4969	6.7	(3,1,0)
35.97	2.4969	3.4	(1,0,3)
36.26	2.4776	9.1	(2,-1,-1)
36.26	2.4776	4.6	(1,1,-2)
41.09	2.1970	1.8	(4,2,2)
42.89	2.1087	3.9	(4,3,2)
42.89	2.1087	2.0	(3,2,4)
43.39	2.0856	2.0	(4,2,1)
44.00	2.0577	3.8	(3,1,-1)
44.25	2.0467	1.7	(4,1,1)
44.74	2.0255	2.7	(3,0,-1)
46.43	1.9556	12.2	(4,3,1)
47.14	1.9280	8.6	(3,2,-1)
48.42	1.8798	3.8	(4,4,2)
48.87	1.8635	1.3	(4,1,0)
49.33	1.8473	12.1	(4,2,0)

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Energy Properties

Formation Energy/atom

-2.18656

eV/atom

Energy/atom

-7.65665

eV/atom

Energy above Hull

0.0919

eV/atom

Uncorrected Energy

-6.9206

eV/atom

Volume/atom

13.63

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.9996

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.008630

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

5.0886

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.259%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6675

smaller = more stable mixing

VEC

4.529

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.480

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6275

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziwr aaadzona

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-774406

Reference Citation

The crystal structure and related material properties of Cr3Ni(PO4)6 were obtained from the Materials Project database (MP-ID: mp-774406, 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…

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Raw CIF Data

# generated using pymatgen
data_Cr3Ni(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.79287082
_cell_length_b   8.79287082
_cell_length_c   8.79287063
_cell_angle_alpha   58.42366430
_cell_angle_beta   58.42366430
_cell_angle_gamma   58.42366526
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Ni(PO4)6
_chemical_formula_sum   'Cr3 Ni1 P6 O24'
_cell_volume   463.36168731
_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  0.14240200  0.14240200  0.14240200  1.0
  Cr  Cr1  1  0.35783600  0.35783600  0.35783600  1.0
  Cr  Cr2  1  0.64266900  0.64266900  0.64266900  1.0
  Ni  Ni3  1  0.85638200  0.85638200  0.85638200  1.0
  P  P4  1  0.46575300  0.75125400  0.03306200  1.0
  P  P5  1  0.75125400  0.03306200  0.46575300  1.0
  P  P6  1  0.03306200  0.46575300  0.75125400  1.0
  P  P7  1  0.96571400  0.53219200  0.25193900  1.0
  P  P8  1  0.25193900  0.96571400  0.53219200  1.0
  P  P9  1  0.53219200  0.25193900  0.96571400  1.0
  O  O10  1  0.50146600  0.28921500  0.13411000  1.0
  O  O11  1  0.13411000  0.50146600  0.28921500  1.0
  O  O12  1  0.28459500  0.92714100  0.05621300  1.0
  O  O13  1  0.28921500  0.13411000  0.50146600  1.0
  O  O14  1  0.42576700  0.58229200  0.21920100  1.0
  O  O15  1  0.63919700  0.76183200  0.02207500  1.0
  O  O16  1  0.92714100  0.05621300  0.28459500  1.0
  O  O17  1  0.58229200  0.21920100  0.42576700  1.0
  O  O18  1  0.21920100  0.42576700  0.58229200  1.0
  O  O19  1  0.99081100  0.36274800  0.22056500  1.0
  O  O20  1  0.94919200  0.71399600  0.07818800  1.0
  O  O21  1  0.22056500  0.99081100  0.36274800  1.0
  O  O22  1  0.76183200  0.02207500  0.63919700  1.0
  O  O23  1  0.05621300  0.28459500  0.92714100  1.0
  O  O24  1  0.02207500  0.63919700  0.76183200  1.0
  O  O25  1  0.78042400  0.56180400  0.42333600  1.0
  O  O26  1  0.42333600  0.78042400  0.56180400  1.0
  O  O27  1  0.07818800  0.94919200  0.71399600  1.0
  O  O28  1  0.36274800  0.22056500  0.99081100  1.0
  O  O29  1  0.56180400  0.42333600  0.78042400  1.0
  O  O30  1  0.72259100  0.86077300  0.49326600  1.0
  O  O31  1  0.71399600  0.07818800  0.94919200  1.0
  O  O32  1  0.86077300  0.49326600  0.72259100  1.0
  O  O33  1  0.49326600  0.72259100  0.86077300  1.0

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