Cr3Cu(PO4)4

High-Entropy Materials HEA

MP-ID: mp-756357 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Cr3Cu(PO4)4

MP-ID

mp-756357

Elements

Sites

Density

3.6166

g/cm³

Volume

275.22

Å³

Cell a

5.8061

Cell b

4.7867

Cell c

9.9041

α Angle

89.10

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
8.93	9.9029	1.8	(0,0,1)
17.91	4.9514	91.5	(0,0,2)
18.54	4.7862	1.8	(0,1,0)
20.48	4.3361	78.3	(0,1,1)
20.74	4.2829	46.8	(0,1,-1)
23.62	3.7675	30.8	(1,0,2)
24.10	3.6931	2.8	(1,1,0)
25.64	3.4742	58.6	(1,1,1)
25.68	3.4687	10.0	(0,1,2)
25.85	3.4466	61.3	(1,1,-1)
26.10	3.4145	8.9	(0,1,-2)
30.01	2.9778	16.7	(1,1,2)
30.37	2.9433	11.5	(1,1,-2)
30.80	2.9031	100.0	(2,0,0)
32.71	2.7376	11.6	(0,1,3)
33.21	2.6976	6.7	(0,1,-3)
35.86	2.5044	2.4	(2,0,2)
36.19	2.4821	1.0	(2,1,0)
36.28	2.4761	62.9	(1,1,3)
36.74	2.4464	71.2	(1,1,-3)
37.27	2.4123	25.5	(2,1,1)
37.42	2.4030	14.7	(2,1,-1)
37.59	2.3931	1.1	(0,2,0)
38.56	2.3345	11.1	(0,2,1)

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Energy Properties

Formation Energy/atom

-2.36903

eV/atom

Energy/atom

-7.94768

eV/atom

Energy above Hull

0.0518

eV/atom

Uncorrected Energy

-7.2398

eV/atom

Volume/atom

11.47

Å³

c/a Ratio

1.7058

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

9.4629

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.034380

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

22.4172

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7143

smaller = more stable mixing

VEC

4.708

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.149

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzifr aaacxlzr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-756357

Reference Citation

The crystal structure and related material properties of Cr3Cu(PO4)4 were obtained from the Materials Project database (MP-ID: mp-756357, 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_Cr3Cu(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.80610000
_cell_length_b   4.78674500
_cell_length_c   9.90410170
_cell_angle_alpha   89.09711214
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cr3Cu(PO4)4
_chemical_formula_sum   'Cr3 Cu1 P4 O16'
_cell_volume   275.22378897
_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  0.47167000  0.77173400  1.0
  Cr  Cr1  1  0.50000000  0.53340200  0.22423600  1.0
  Cr  Cr2  1  0.50000000  0.96888900  0.73004700  1.0
  Cu  Cu3  1  0.00000000  0.07332400  0.28233900  1.0
  P  P4  1  0.50000000  0.09036300  0.40454000  1.0
  P  P5  1  0.50000000  0.40694900  0.90760400  1.0
  P  P6  1  0.00000000  0.57420900  0.09452800  1.0
  P  P7  1  0.00000000  0.92081700  0.59401800  1.0
  O  O8  1  0.50000000  0.16174300  0.55348600  1.0
  O  O9  1  0.29924400  0.25200300  0.32771600  1.0
  O  O10  1  0.70075600  0.25200300  0.32771600  1.0
  O  O11  1  0.00000000  0.23479500  0.61368300  1.0
  O  O12  1  0.00000000  0.25545000  0.10967500  1.0
  O  O13  1  0.29471000  0.26146400  0.82847000  1.0
  O  O14  1  0.70529000  0.26146400  0.82847000  1.0
  O  O15  1  0.50000000  0.31840000  0.05526300  1.0
  O  O16  1  0.00000000  0.66199100  0.94587600  1.0
  O  O17  1  0.78883900  0.70880700  0.16831600  1.0
  O  O18  1  0.21116100  0.70880700  0.16831600  1.0
  O  O19  1  0.50000000  0.72290000  0.89004200  1.0
  O  O20  1  0.50000000  0.77826800  0.38222400  1.0
  O  O21  1  0.79546100  0.76690000  0.67287400  1.0
  O  O22  1  0.20453900  0.76690000  0.67287400  1.0
  O  O23  1  0.00000000  0.84848000  0.44595500  1.0

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