CrCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-756462 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CrCu3(PO4)4

MP-ID

mp-756462

Elements

Sites

Density

3.6783

g/cm³

Volume

281.03

Å³

Cell a

5.9000

Cell b

4.8552

Cell c

9.8150

α Angle

88.29

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
9.01	9.8107	2.3	(0,0,1)
18.08	4.9053	93.0	(0,0,2)
18.28	4.8530	2.5	(0,1,0)
20.17	4.4023	86.6	(0,1,1)
20.66	4.2994	40.8	(0,1,-1)
23.59	3.7720	12.0	(1,0,2)
23.74	3.7480	1.6	(1,1,0)
25.24	3.5284	48.1	(1,1,1)
25.43	3.5025	16.3	(0,1,2)
25.64	3.4747	61.6	(1,1,-1)
26.21	3.3997	10.7	(0,1,-2)
29.66	3.0118	27.6	(1,1,2)
30.30	2.9500	100.0	(2,0,0)
30.34	2.9457	19.5	(1,1,-2)
32.56	2.7502	17.9	(0,1,3)
33.50	2.6753	8.8	(0,1,-3)
35.51	2.5281	5.2	(2,0,2)
35.62	2.5208	1.0	(2,1,0)
36.03	2.4927	42.0	(1,1,3)
36.67	2.4507	30.0	(2,1,1)
36.89	2.4365	56.8	(1,1,-3)
36.95	2.4325	13.2	(2,1,-1)
37.93	2.3720	19.2	(0,2,1)
38.48	2.3394	17.0	(0,2,-1)

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Energy Properties

Formation Energy/atom

-2.01205

eV/atom

Energy/atom

-7.12788

eV/atom

Energy above Hull

0.0575

eV/atom

Uncorrected Energy

-6.5866

eV/atom

Volume/atom

11.71

Å³

c/a Ratio

1.6636

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

3.0114

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.010720

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

3.4086

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6806

smaller = more stable mixing

VEC

5.125

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.821

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzhzi aaacykjx

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756462

Reference Citation

The crystal structure and related material properties of CrCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-756462, 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_CrCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.90004100
_cell_length_b   4.85516600
_cell_length_c   9.81500161
_cell_angle_alpha   88.29457002
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CrCu3(PO4)4
_chemical_formula_sum   'Cr1 Cu3 P4 O16'
_cell_volume   281.03283998
_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  0.00000000  0.03838200  0.72101500  1.0
  Cu  Cu1  1  0.50000000  0.94032000  0.28274600  1.0
  Cu  Cu2  1  0.50000000  0.60602900  0.79103800  1.0
  Cu  Cu3  1  0.00000000  0.42851100  0.21768700  1.0
  P  P4  1  0.00000000  0.90298500  0.40174400  1.0
  P  P5  1  0.00000000  0.58693500  0.90433700  1.0
  P  P6  1  0.50000000  0.42523800  0.09984400  1.0
  P  P7  1  0.50000000  0.08004800  0.59582900  1.0
  O  O8  1  0.00000000  0.83221100  0.55501200  1.0
  O  O9  1  0.20433300  0.75961800  0.32946200  1.0
  O  O10  1  0.79566700  0.75961800  0.32946200  1.0
  O  O11  1  0.50000000  0.76048200  0.61588000  1.0
  O  O12  1  0.50000000  0.73882200  0.11691000  1.0
  O  O13  1  0.19838200  0.75295400  0.82846800  1.0
  O  O14  1  0.80161800  0.75295400  0.82846800  1.0
  O  O15  1  0.00000000  0.65316900  0.05616300  1.0
  O  O16  1  0.50000000  0.37216300  0.94483800  1.0
  O  O17  1  0.70234600  0.26519400  0.17091300  1.0
  O  O18  1  0.29765400  0.26519400  0.17091300  1.0
  O  O19  1  0.00000000  0.28184900  0.87910900  1.0
  O  O20  1  0.00000000  0.22142800  0.38444800  1.0
  O  O21  1  0.71000700  0.21112200  0.66697700  1.0
  O  O22  1  0.28999300  0.21112200  0.66697700  1.0
  O  O23  1  0.50000000  0.15364800  0.44175900  1.0

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