CrNi3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-754644 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CrNi3(PO4)4

MP-ID

mp-754644

Elements

Sites

Density

3.6954

g/cm³

Volume

273.19

Å³

Cell a

5.7619

Cell b

4.7772

Cell c

9.9248

α Angle

89.90

β Angle

90.00

γ Angle

90.00

Space Group

Point Group

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
8.91	9.9248	1.2	(0,0,1)
17.87	4.9624	99.9	(0,0,2)
20.62	4.3073	47.9	(0,1,1)
20.65	4.3017	59.1	(0,1,-1)
23.66	3.7601	29.8	(1,0,2)
24.20	3.6776	3.8	(1,1,0)
25.82	3.4499	69.3	(1,1,1)
25.85	3.4470	72.8	(1,1,-1)
25.87	3.4445	10.0	(0,1,2)
25.91	3.4388	7.6	(0,1,-2)
30.23	2.9565	12.3	(1,1,2)
30.27	2.9529	14.0	(1,1,-2)
31.04	2.8810	100.0	(2,0,0)
32.91	2.7219	6.9	(0,1,3)
32.96	2.7177	7.8	(0,1,-3)
36.05	2.4915	4.2	(2,0,2)
36.51	2.4611	77.1	(1,1,3)
36.56	2.4580	73.3	(1,1,-3)
37.56	2.3947	15.7	(2,1,1)
37.57	2.3937	20.0	(2,1,-1)
38.76	2.3232	9.1	(0,2,1)
38.79	2.3214	8.8	(0,2,-1)
39.55	2.2789	14.2	(1,0,4)
40.83	2.2099	6.0	(2,1,2)

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Energy Properties

Formation Energy/atom

-2.08470

eV/atom

Energy/atom

-7.41064

eV/atom

Energy above Hull

0.0965

eV/atom

Uncorrected Energy

-6.5517

eV/atom

Volume/atom

11.38

Å³

c/a Ratio

1.7225

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.0000

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.007320

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

0.9613

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.9921

J/mol·K

Ω Parameter

1.2420

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.684%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6787

smaller = more stable mixing

VEC

5.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-2.550

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabziwv aaadwqya

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-754644

Reference Citation

The crystal structure and related material properties of CrNi3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-754644, 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_CrNi3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.76194200
_cell_length_b   4.77721500
_cell_length_c   9.92484272
_cell_angle_alpha   89.90474024
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrNi3(PO4)4
_chemical_formula_sum   'Cr1 Ni3 P4 O16'
_cell_volume   273.19119788
_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  0.50000000  0.96899500  0.72856900  1.0
  Ni  Ni1  1  0.00000000  0.03922700  0.27300600  1.0
  Ni  Ni2  1  0.00000000  0.45760400  0.77237500  1.0
  Ni  Ni3  1  0.50000000  0.54133800  0.22890900  1.0
  P  P4  1  0.50000000  0.09232400  0.40461200  1.0
  P  P5  1  0.50000000  0.40089500  0.90702300  1.0
  P  P6  1  0.00000000  0.59144800  0.09616500  1.0
  P  P7  1  0.00000000  0.91784800  0.59121200  1.0
  O  O8  1  0.50000000  0.16640700  0.55619300  1.0
  O  O9  1  0.29186000  0.24037600  0.33225900  1.0
  O  O10  1  0.70814000  0.24037600  0.33225900  1.0
  O  O11  1  0.00000000  0.23408300  0.60504300  1.0
  O  O12  1  0.00000000  0.27213800  0.10884600  1.0
  O  O13  1  0.29618200  0.24638900  0.82966400  1.0
  O  O14  1  0.70381800  0.24638900  0.82966400  1.0
  O  O15  1  0.50000000  0.33291700  0.05612500  1.0
  O  O16  1  0.00000000  0.66243000  0.94596300  1.0
  O  O17  1  0.79288500  0.74050400  0.17004900  1.0
  O  O18  1  0.20711500  0.74050400  0.17004900  1.0
  O  O19  1  0.50000000  0.71749200  0.88408000  1.0
  O  O20  1  0.50000000  0.77375600  0.39392200  1.0
  O  O21  1  0.78949800  0.77640800  0.66966000  1.0
  O  O22  1  0.21050200  0.77640800  0.66966000  1.0
  O  O23  1  0.00000000  0.82374000  0.44469300  1.0

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