CrNi(PO4)2

High-Entropy Materials HEA

MP-ID: mp-772120 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CrNi(PO4)2

MP-ID

mp-772120

Elements

Sites

Density

3.4364

g/cm³

Volume

435.81

Å³

Cell a

8.3872

Cell b

8.3872

Cell c

8.3872

α Angle

61.99

β Angle

61.99

γ Angle

61.99

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	6.0149	2.7	(1,1,0)
20.56	4.3194	100.0	(1,0,-1)
21.21	4.1899	17.8	(2,1,1)
24.47	3.6372	37.3	(2,1,0)
24.47	3.6372	74.6	(2,0,1)
25.39	3.5085	16.8	(2,0,0)
29.71	3.0074	11.2	(2,2,0)
31.96	2.8005	11.2	(2,0,-1)
31.96	2.8005	5.6	(2,-1,0)
32.89	2.7233	1.3	(2,1,-1)
32.89	2.7233	2.6	(2,-1,1)
33.72	2.6578	71.3	(3,2,1)
36.01	2.4938	49.5	(2,-1,-1)
36.40	2.4681	9.7	(3,1,0)
37.55	2.3955	1.5	(3,3,2)
38.86	2.3177	1.0	(3,2,0)
38.86	2.3177	2.1	(3,0,2)
41.83	2.1597	2.2	(2,0,-2)
43.18	2.0949	13.0	(4,2,2)
44.03	2.0568	1.5	(3,1,-1)
44.84	2.0211	1.0	(4,2,1)
45.23	2.0050	5.6	(3,3,0)
45.49	1.9939	4.3	(4,3,2)
46.50	1.9528	1.6	(4,3,3)

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Energy Properties

Formation Energy/atom

-2.22595

eV/atom

Energy/atom

-7.71327

eV/atom

Energy above Hull

0.0935

eV/atom

Uncorrected Energy

-6.8769

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

12.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.027530

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

0.9831

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.1734

J/mol·K

Ω Parameter

2.0327

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.967%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6965

smaller = more stable mixing

VEC

4.833

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.669

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7091

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabuhyb aaadzlkg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-772120

Reference Citation

The crystal structure and related material properties of CrNi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-772120, 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_CrNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.38724007
_cell_length_b   8.38724007
_cell_length_c   8.38724006
_cell_angle_alpha   61.99454044
_cell_angle_beta   61.99454044
_cell_angle_gamma   61.99453326
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi(PO4)2
_chemical_formula_sum   'Cr3 Ni3 P6 O24'
_cell_volume   435.81118243
_cell_formula_units_Z   3
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  0.99848000  0.99848000  0.99848000  1.0
  Cr  Cr1  1  0.14230100  0.14230100  0.14230100  1.0
  Cr  Cr2  1  0.49921600  0.49921600  0.49921600  1.0
  Ni  Ni3  1  0.64172100  0.64172100  0.64172100  1.0
  Ni  Ni4  1  0.85685800  0.85685800  0.85685800  1.0
  Ni  Ni5  1  0.35789800  0.35789800  0.35789800  1.0
  P  P6  1  0.54671600  0.95344600  0.25121400  1.0
  P  P7  1  0.25121400  0.54671600  0.95344600  1.0
  P  P8  1  0.95344600  0.25121400  0.54671600  1.0
  P  P9  1  0.04797300  0.75030800  0.45210100  1.0
  P  P10  1  0.75030800  0.45210100  0.04797300  1.0
  P  P11  1  0.45210100  0.04797300  0.75030800  1.0
  O  O12  1  0.32902600  0.50776900  0.10327000  1.0
  O  O13  1  0.10327000  0.32902600  0.50776900  1.0
  O  O14  1  0.50776900  0.10327000  0.32902600  1.0
  O  O15  1  0.74953700  0.93826600  0.09761300  1.0
  O  O16  1  0.38830000  0.00340200  0.17369300  1.0
  O  O17  1  0.55352100  0.75045300  0.40083800  1.0
  O  O18  1  0.09761300  0.74953700  0.93826600  1.0
  O  O19  1  0.40083800  0.55352100  0.75045300  1.0
  O  O20  1  0.00716800  0.82970700  0.60166200  1.0
  O  O21  1  0.75045300  0.40083800  0.55352100  1.0
  O  O22  1  0.06709100  0.90752500  0.24458300  1.0
  O  O23  1  0.82970700  0.60166200  0.00716800  1.0
  O  O24  1  0.17369300  0.38830000  0.00340200  1.0
  O  O25  1  0.93826600  0.09761300  0.74953700  1.0
  O  O26  1  0.25238400  0.59998800  0.43607700  1.0
  O  O27  1  0.00340200  0.17369300  0.38830000  1.0
  O  O28  1  0.59998800  0.43607700  0.25238400  1.0
  O  O29  1  0.90752500  0.24458300  0.06709100  1.0
  O  O30  1  0.43607700  0.25238400  0.59998800  1.0
  O  O31  1  0.60166200  0.00716800  0.82970700  1.0
  O  O32  1  0.24458300  0.06709100  0.90752500  1.0
  O  O33  1  0.48436100  0.89508300  0.68044000  1.0
  O  O34  1  0.89508300  0.68044000  0.48436100  1.0
  O  O35  1  0.68044000  0.48436100  0.89508300  1.0

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