CrNi(PO4)2

High-Entropy Materials HEA

MP-ID: mp-775333 · Space group: P2_1/m (#11)

Materials Project API

Basic Information

Formula

CrNi(PO4)2

MP-ID

mp-775333

Elements

Sites

Density

3.6007

g/cm³

Volume

277.29

Å³

Cell a

5.8076

Cell b

4.7943

Cell c

9.9606

α Angle

88.98

β Angle

90.00

γ Angle

90.00

Space Group

P2_1/m

Point Group

2/m

Crystal System

Monoclinic

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
17.81	4.9795	97.3	(0,0,2)
20.42	4.3495	83.5	(0,1,1)
20.71	4.2896	41.7	(0,1,-1)
23.53	3.7802	27.2	(1,0,2)
24.07	3.6969	2.0	(1,1,0)
25.56	3.4845	9.4	(0,1,2)
25.59	3.4814	60.6	(1,1,1)
25.82	3.4504	60.3	(1,1,-1)
26.03	3.4232	11.2	(0,1,-2)
29.90	2.9879	19.9	(1,1,2)
30.31	2.9490	13.7	(1,1,-2)
30.79	2.9038	100.0	(2,0,0)
32.53	2.7521	12.7	(0,1,3)
33.10	2.7067	7.1	(0,1,-3)
35.80	2.5084	3.2	(2,0,2)
36.12	2.4870	61.0	(1,1,3)
36.17	2.4836	1.0	(2,1,0)
36.63	2.4533	72.4	(1,1,-3)
37.23	2.4150	28.0	(2,1,1)
37.40	2.4046	13.2	(2,1,-1)
38.48	2.3397	12.0	(0,2,1)
38.80	2.3209	10.1	(0,2,-1)
39.38	2.2883	15.2	(1,0,4)
40.44	2.2307	10.1	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.25686

eV/atom

Energy/atom

-7.74418

eV/atom

Energy above Hull

0.0626

eV/atom

Uncorrected Energy

-6.9079

eV/atom

Volume/atom

11.55

Å³

c/a Ratio

1.7151

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9937

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.028830

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)

aaabzjpm aaaegiom

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775333

Reference Citation

The crystal structure and related material properties of CrNi(PO4)2 were obtained from the Materials Project database (MP-ID: mp-775333, 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_CrNi(PO4)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80755600
_cell_length_b   4.79426300
_cell_length_c   9.96060513
_cell_angle_alpha   88.98232943
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi(PO4)2
_chemical_formula_sum   'Cr2 Ni2 P4 O16'
_cell_volume   277.28889419
_cell_formula_units_Z   2
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  0.75000000  0.46756200  0.77635800  1.0
  Cr  Cr1  1  0.25000000  0.53243800  0.22364200  1.0
  Ni  Ni2  1  0.25000000  0.94072300  0.72307000  1.0
  Ni  Ni3  1  0.75000000  0.05927700  0.27693000  1.0
  P  P4  1  0.25000000  0.41545200  0.90711400  1.0
  P  P5  1  0.75000000  0.90591700  0.59763400  1.0
  P  P6  1  0.25000000  0.09408300  0.40236600  1.0
  P  P7  1  0.75000000  0.58454800  0.09288600  1.0
  O  O8  1  0.75000000  0.67648800  0.94452700  1.0
  O  O9  1  0.25000000  0.73089500  0.89324300  1.0
  O  O10  1  0.03969900  0.27944900  0.83275200  1.0
  O  O11  1  0.46030100  0.27944900  0.83275200  1.0
  O  O12  1  0.95155700  0.74487900  0.67344800  1.0
  O  O13  1  0.54844300  0.74487900  0.67344800  1.0
  O  O14  1  0.75000000  0.21804900  0.62443100  1.0
  O  O15  1  0.25000000  0.14960500  0.55079300  1.0
  O  O16  1  0.75000000  0.85039500  0.44920700  1.0
  O  O17  1  0.25000000  0.78195100  0.37556900  1.0
  O  O18  1  0.04844300  0.25512100  0.32655200  1.0
  O  O19  1  0.45155700  0.25512100  0.32655200  1.0
  O  O20  1  0.53969900  0.72055100  0.16724800  1.0
  O  O21  1  0.96030100  0.72055100  0.16724800  1.0
  O  O22  1  0.75000000  0.26910500  0.10675700  1.0
  O  O23  1  0.25000000  0.32351200  0.05547300  1.0

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