Co3Cu(PO4)4

High-Entropy Materials HEA

MP-ID: mp-775177 · Space group: Pm (#6)

Materials Project API

Basic Information

Formula

Co3Cu(PO4)4

MP-ID

mp-775177

Elements

Sites

Density

3.7528

g/cm³

Volume

274.44

Å³

Cell a

5.8281

Cell b

4.7882

Cell c

9.8344

α Angle

89.76

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
18.04	4.9172	96.0	(0,0,2)
20.60	4.3122	63.2	(0,1,1)
20.67	4.2978	55.5	(0,1,-1)
23.67	3.7583	16.8	(1,0,2)
25.70	3.4665	63.0	(1,1,1)
25.76	3.4590	61.5	(1,1,-1)
25.92	3.4378	9.6	(0,1,2)
26.03	3.4232	10.5	(0,1,-2)
30.18	2.9610	19.4	(1,1,2)
30.28	2.9517	17.8	(1,1,-2)
30.68	2.9141	100.0	(2,0,0)
33.05	2.7103	12.4	(0,1,3)
33.19	2.6996	11.4	(0,1,-3)
35.82	2.5069	4.2	(2,0,2)
36.56	2.4576	59.6	(1,1,3)
36.69	2.4496	60.0	(1,1,-3)
37.24	2.4145	20.8	(2,1,1)
37.28	2.4119	17.9	(2,1,-1)
38.67	2.3284	15.7	(0,2,1)
38.75	2.3239	15.8	(0,2,-1)
39.79	2.2653	19.5	(1,0,4)
40.58	2.2229	6.5	(2,1,2)
40.66	2.2189	4.6	(2,1,-2)
41.20	2.1909	11.1	(0,1,4)

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Energy Properties

Formation Energy/atom

-1.96702

eV/atom

Energy/atom

-7.23072

eV/atom

Energy above Hull

0.0953

eV/atom

Uncorrected Energy

-6.5680

eV/atom

Volume/atom

11.43

Å³

c/a Ratio

1.6874

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

7.9793

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.029070

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

4.5984

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

34.889%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6670

smaller = more stable mixing

VEC

5.083

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.638

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6934

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaabzjhv aaaefhvs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-775177

Reference Citation

The crystal structure and related material properties of Co3Cu(PO4)4 were obtained from the Materials Project database (MP-ID: mp-775177, 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_Co3Cu(PO4)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.82811000
_cell_length_b   4.78819000
_cell_length_c   9.83444373
_cell_angle_alpha   89.75661097
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Co3Cu(PO4)4
_chemical_formula_sum   'Co3 Cu1 P4 O16'
_cell_volume   274.43847460
_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  0.05514700  0.27915000  1.0
  Co  Co1  1  0.00000000  0.44053800  0.78077100  1.0
  Co  Co2  1  0.50000000  0.55128900  0.22034500  1.0
  Cu  Cu3  1  0.50000000  0.93872400  0.71954600  1.0
  P  P4  1  0.50000000  0.08187200  0.40626300  1.0
  P  P5  1  0.50000000  0.42090400  0.90253300  1.0
  P  P6  1  0.00000000  0.58670900  0.09276900  1.0
  P  P7  1  0.00000000  0.90980100  0.59818900  1.0
  O  O8  1  0.50000000  0.16246100  0.55700700  1.0
  O  O9  1  0.29549100  0.23224600  0.32910700  1.0
  O  O10  1  0.70450900  0.23224600  0.32910700  1.0
  O  O11  1  0.00000000  0.22813700  0.61539800  1.0
  O  O12  1  0.00000000  0.27038200  0.11199900  1.0
  O  O13  1  0.29201400  0.27838100  0.82849200  1.0
  O  O14  1  0.70798600  0.27838100  0.82849200  1.0
  O  O15  1  0.50000000  0.33922900  0.05371200  1.0
  O  O16  1  0.00000000  0.66782100  0.94187100  1.0
  O  O17  1  0.79346700  0.73247300  0.16963700  1.0
  O  O18  1  0.20653300  0.73247300  0.16963700  1.0
  O  O19  1  0.50000000  0.74158300  0.88893900  1.0
  O  O20  1  0.50000000  0.76625500  0.38761300  1.0
  O  O21  1  0.79639100  0.75600900  0.67172700  1.0
  O  O22  1  0.20360900  0.75600900  0.67172700  1.0
  O  O23  1  0.00000000  0.84093000  0.44597000  1.0

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