CrNi5(PO4)6

High-Entropy Materials HEA

MP-ID: mp-771940 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CrNi5(PO4)6

MP-ID

mp-771940

Elements

Sites

Density

3.4571

g/cm³

Volume

439.64

Å³

Cell a

8.4628

Cell b

8.4628

Cell c

8.4628

α Angle

61.15

β Angle

61.15

γ Angle

61.15

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
14.68	6.0343	5.0	(1,1,0)
20.63	4.3046	100.0	(1,0,-1)
21.00	4.2301	12.1	(2,1,1)
24.42	3.6446	97.7	(2,1,0)
25.42	3.5043	19.6	(2,0,0)
29.61	3.0171	9.2	(2,2,0)
32.06	2.7919	15.2	(2,0,-1)
32.96	2.7176	2.2	(2,-1,1)
32.96	2.7176	4.3	(2,1,-1)
33.44	2.6800	70.6	(3,2,1)
36.14	2.4853	46.3	(2,-1,-1)
36.36	2.4707	4.6	(3,1,0)
37.02	2.4284	3.2	(3,3,2)
38.75	2.3241	2.1	(3,2,0)
41.98	2.1523	2.9	(2,0,-2)
42.75	2.1151	9.2	(4,2,2)
42.75	2.1151	4.6	(2,2,4)
44.10	2.0533	2.2	(3,1,-1)
44.57	2.0329	1.2	(4,2,1)
44.94	2.0170	4.2	(4,3,2)
45.07	2.0114	6.6	(4,1,1)
47.92	1.8983	39.1	(4,3,1)
49.33	1.8472	5.0	(4,1,0)
49.71	1.8340	1.3	(2,2,-2)

Get direct link

Energy Properties

Formation Energy/atom

-2.04558

eV/atom

Energy/atom

-7.31774

eV/atom

Energy above Hull

0.0895

eV/atom

Uncorrected Energy

-6.4513

eV/atom

Volume/atom

12.21

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.000000

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

0.9427

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.8372

J/mol·K

Ω Parameter

1.0831

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.589%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6726

smaller = more stable mixing

VEC

5.056

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.822

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6800

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaabwbxl aaadrugz aaadwqxw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-771940

Reference Citation

The crystal structure and related material properties of CrNi5(PO4)6 were obtained from the Materials Project database (MP-ID: mp-771940, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CrNi5(PO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.46275249
_cell_length_b   8.46275249
_cell_length_c   8.46275214
_cell_angle_alpha   61.14802141
_cell_angle_beta   61.14802141
_cell_angle_gamma   61.14802236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi5(PO4)6
_chemical_formula_sum   'Cr1 Ni5 P6 O24'
_cell_volume   439.63936744
_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  0.85836600  0.85836600  0.85836600  1.0
  Ni  Ni1  1  0.00129200  0.00129200  0.00129200  1.0
  Ni  Ni2  1  0.35938900  0.35938900  0.35938900  1.0
  Ni  Ni3  1  0.50036300  0.50036300  0.50036300  1.0
  Ni  Ni4  1  0.14210400  0.14210400  0.14210400  1.0
  Ni  Ni5  1  0.64156100  0.64156100  0.64156100  1.0
  P  P6  1  0.74972300  0.04449700  0.45568700  1.0
  P  P7  1  0.04449700  0.45568700  0.74972300  1.0
  P  P8  1  0.45568700  0.74972300  0.04449700  1.0
  P  P9  1  0.54652800  0.25024000  0.95337600  1.0
  P  P10  1  0.95337600  0.54652800  0.25024000  1.0
  P  P11  1  0.25024000  0.95337600  0.54652800  1.0
  O  O12  1  0.89355600  0.49311000  0.67566800  1.0
  O  O13  1  0.49311000  0.67566800  0.89355600  1.0
  O  O14  1  0.67566800  0.89355600  0.49311000  1.0
  O  O15  1  0.90770800  0.05708100  0.25721400  1.0
  O  O16  1  0.82579300  0.99394700  0.61396300  1.0
  O  O17  1  0.59480600  0.24254800  0.45070100  1.0
  O  O18  1  0.05708100  0.25721400  0.90770800  1.0
  O  O19  1  0.24254800  0.45070100  0.59480600  1.0
  O  O20  1  0.39345700  0.18036700  0.98827400  1.0
  O  O21  1  0.45070100  0.59480600  0.24254800  1.0
  O  O22  1  0.74913400  0.08902100  0.93271000  1.0
  O  O23  1  0.98827400  0.39345700  0.18036700  1.0
  O  O24  1  0.99394700  0.61396300  0.82579300  1.0
  O  O25  1  0.25721400  0.90770800  0.05708100  1.0
  O  O26  1  0.56255300  0.40528600  0.75246100  1.0
  O  O27  1  0.61396300  0.82579300  0.99394700  1.0
  O  O28  1  0.75246100  0.56255300  0.40528600  1.0
  O  O29  1  0.93271000  0.74913400  0.08902100  1.0
  O  O30  1  0.40528600  0.75246100  0.56255300  1.0
  O  O31  1  0.18036700  0.98827400  0.39345700  1.0
  O  O32  1  0.08902100  0.93271000  0.74913400  1.0
  O  O33  1  0.31470900  0.10801900  0.51480000  1.0
  O  O34  1  0.51480000  0.31470900  0.10801900  1.0
  O  O35  1  0.10801900  0.51480000  0.31470900  1.0

Get direct link