CoCu3(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775137 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

CoCu3(PO4)4

MP-ID

mp-775137

Elements

Sites

Density

3.4068

g/cm³

Volume

306.81

Å³

Cell a

5.9856

Cell b

5.1333

Cell c

9.9983

α Angle

87.07

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
17.30	5.1266	2.9	(0,1,0)
17.77	4.9926	70.0	(0,0,2)
19.05	4.6584	100.0	(0,1,1)
19.87	4.4689	54.6	(0,1,-1)
22.84	3.8937	20.5	(1,1,0)
24.21	3.6762	12.9	(1,1,1)
24.24	3.6717	36.3	(0,1,2)
24.86	3.5809	28.7	(1,1,-1)
25.53	3.4888	20.5	(0,1,-2)
28.52	3.1298	28.5	(1,1,2)
29.64	3.0142	28.6	(1,1,-2)
29.85	2.9928	83.2	(2,0,0)
31.28	2.8592	23.4	(0,1,3)
32.82	2.7287	14.3	(0,1,-3)
34.77	2.5799	11.2	(1,1,3)
34.95	2.5669	3.3	(2,0,2)
35.01	2.5633	1.9	(0,2,0)
35.66	2.5179	30.0	(2,1,1)
35.72	2.5139	26.3	(0,2,1)
35.98	2.4963	6.7	(0,0,4)
36.12	2.4867	15.9	(2,1,-1)
36.18	2.4829	20.9	(1,1,-3)
36.64	2.4528	24.9	(0,2,-1)
38.19	2.3563	1.0	(1,2,0)

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Energy Properties

Formation Energy/atom

-1.89849

eV/atom

Energy/atom

-6.90934

eV/atom

Energy above Hull

0.0472

eV/atom

Uncorrected Energy

-6.3831

eV/atom

Volume/atom

12.78

Å³

c/a Ratio

1.6704

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

1.9999

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.006520

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

3.5894

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.310%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6643

smaller = more stable mixing

VEC

5.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.741

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjhu aaadzcku

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775137

Reference Citation

The crystal structure and related material properties of CoCu3(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775137, 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_CoCu3(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.98561800
_cell_length_b   5.13334400
_cell_length_c   9.99827258
_cell_angle_alpha   87.07245196
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CoCu3(PO4)4
_chemical_formula_sum   'Co1 Cu3 P4 O16'
_cell_volume   306.80835160
_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
  Co  Co0  1  0.00000000  0.06468600  0.70729900  1.0
  Cu  Cu1  1  0.50000000  0.87693100  0.31035600  1.0
  Cu  Cu2  1  0.50000000  0.64503800  0.80836500  1.0
  Cu  Cu3  1  0.00000000  0.36922300  0.18900900  1.0
  P  P4  1  0.00000000  0.91961900  0.39548300  1.0
  P  P5  1  0.00000000  0.56603500  0.89233100  1.0
  P  P6  1  0.50000000  0.44566800  0.11145100  1.0
  P  P7  1  0.50000000  0.07683900  0.60293200  1.0
  O  O8  1  0.00000000  0.86482900  0.54753500  1.0
  O  O9  1  0.19987700  0.77907700  0.32931900  1.0
  O  O10  1  0.80012300  0.77907700  0.32931900  1.0
  O  O11  1  0.50000000  0.77656500  0.63406200  1.0
  O  O12  1  0.50000000  0.73874600  0.13873100  1.0
  O  O13  1  0.19317200  0.73440300  0.82207800  1.0
  O  O14  1  0.80682800  0.73440300  0.82207800  1.0
  O  O15  1  0.00000000  0.61121400  0.04457600  1.0
  O  O16  1  0.50000000  0.42004900  0.95727900  1.0
  O  O17  1  0.69795100  0.28678500  0.17516500  1.0
  O  O18  1  0.30204900  0.28678500  0.17516500  1.0
  O  O19  1  0.00000000  0.27718700  0.86826000  1.0
  O  O20  1  0.00000000  0.21816500  0.36374600  1.0
  O  O21  1  0.70818700  0.20875400  0.66381300  1.0
  O  O22  1  0.29181300  0.20875400  0.66381300  1.0
  O  O23  1  0.50000000  0.11116800  0.44783200  1.0

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