CuPO4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-673047 · Space group: R3 (#146)

Materials Project API

Basic Information

Formula

CuPO4

MP-ID

mp-673047

Elements

Sites

Density

2.9673

g/cm³

Volume

532.26

Å³

Cell a

8.7553

Cell b

8.7553

Cell c

8.7553

α Angle

108.62

β Angle

108.62

γ Angle

108.62

Space Group

Point Group

Crystal System

Trigonal

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
12.45	7.1110	20.4	(1,0,-1)
17.38	5.1030	1.2	(1,1,-1)
20.78	4.2745	35.7	(1,1,0)
21.43	4.1459	100.0	(2,0,-1)
21.65	4.1056	13.6	(2,-1,-1)
24.29	3.6636	6.9	(2,0,0)
25.05	3.5555	53.6	(2,0,-2)
27.39	3.2568	20.9	(2,1,-1)
27.89	3.1988	11.6	(2,1,-2)
32.03	2.7942	50.2	(2,1,0)
33.19	2.6989	1.2	(3,0,-2)
33.34	2.6877	49.1	(3,-1,-2)
35.17	2.5515	10.7	(2,2,-2)
36.80	2.4424	4.8	(2,2,-1)
37.45	2.4016	1.2	(3,1,-2)
38.99	2.3099	10.6	(3,1,-1)
38.99	2.3099	5.3	(1,-1,3)
39.98	2.2553	7.4	(3,1,-3)
40.24	2.2409	2.0	(2,1,1)
41.68	2.1671	9.1	(4,-1,-1)
43.66	2.0730	1.3	(4,0,-2)
44.12	2.0528	3.9	(4,-2,-2)
44.25	2.0468	2.6	(3,1,0)
45.03	2.0132	1.2	(4,-1,0)

Get direct link

Energy Properties

Formation Energy/atom

-1.78754

eV/atom

Energy/atom

-6.67196

eV/atom

Energy above Hull

0.0998

eV/atom

Uncorrected Energy

-6.2140

eV/atom

Volume/atom

14.78

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

12.0050

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.022550

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

0.8676

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.2129

J/mol·K

Ω Parameter

1.4641

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

35.516%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6629

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-1.556

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7897

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.559

Family

Interstitial Alloy

Matrix Element

O · 0.667

Related Tasks

Related computation task IDs (2)

aaacbvqk aaaczgxe

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-673047

Reference Citation

The crystal structure and related material properties of CuPO4 were obtained from the Materials Project database (MP-ID: mp-673047, 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…

Style: Ball & Stick | Drag to rotate · Scroll to zoom · Right-click to pan

Raw CIF Data

# generated using pymatgen
data_CuPO4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.75528412
_cell_length_b   8.75528412
_cell_length_c   8.75528377
_cell_angle_alpha   108.62250501
_cell_angle_beta   108.62250501
_cell_angle_gamma   108.62249925
_symmetry_Int_Tables_number   1
_chemical_formula_structural   CuPO4
_chemical_formula_sum   'Cu6 P6 O24'
_cell_volume   532.25633982
_cell_formula_units_Z   6
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
  Cu  Cu0  1  0.47276500  0.24190000  0.05625700  1.0
  Cu  Cu1  1  0.24190000  0.05625700  0.47276500  1.0
  Cu  Cu2  1  0.05625700  0.47276500  0.24190000  1.0
  Cu  Cu3  1  0.76764800  0.96395500  0.54708800  1.0
  Cu  Cu4  1  0.54708800  0.76764800  0.96395500  1.0
  Cu  Cu5  1  0.96395500  0.54708800  0.76764800  1.0
  P  P6  1  0.71647600  0.11999200  0.90616400  1.0
  P  P7  1  0.20814700  0.42999100  0.60987600  1.0
  P  P8  1  0.42999100  0.60987600  0.20814700  1.0
  P  P9  1  0.60987600  0.20814700  0.42999100  1.0
  P  P10  1  0.11999200  0.90616400  0.71647600  1.0
  P  P11  1  0.90616400  0.71647600  0.11999200  1.0
  O  O12  1  0.29736900  0.61867900  0.28686600  1.0
  O  O13  1  0.70033200  0.08117300  0.40810700  1.0
  O  O14  1  0.40810700  0.70033200  0.08117300  1.0
  O  O15  1  0.41123500  0.09195500  0.38201900  1.0
  O  O16  1  0.65959800  0.00520600  0.70466800  1.0
  O  O17  1  0.00244000  0.91838900  0.26772800  1.0
  O  O18  1  0.61867900  0.28686600  0.29736900  1.0
  O  O19  1  0.36653300  0.62694500  0.71153100  1.0
  O  O20  1  0.00520600  0.70466800  0.65959800  1.0
  O  O21  1  0.62694500  0.71153100  0.36653300  1.0
  O  O22  1  0.21586200  0.91428700  0.59482300  1.0
  O  O23  1  0.91838900  0.26772800  0.00244000  1.0
  O  O24  1  0.00134600  0.00216100  0.69262400  1.0
  O  O25  1  0.91428700  0.59482300  0.21586200  1.0
  O  O26  1  0.70466800  0.65959800  0.00520600  1.0
  O  O27  1  0.00216100  0.69262400  0.00134600  1.0
  O  O28  1  0.09195500  0.38201900  0.41123500  1.0
  O  O29  1  0.59482300  0.21586200  0.91428700  1.0
  O  O30  1  0.28686600  0.29736900  0.61867900  1.0
  O  O31  1  0.08117300  0.40810700  0.70033200  1.0
  O  O32  1  0.26772800  0.00244000  0.91838900  1.0
  O  O33  1  0.69262400  0.00134600  0.00216100  1.0
  O  O34  1  0.38201900  0.41123500  0.09195500  1.0
  O  O35  1  0.71153100  0.36653300  0.62694500  1.0

Get direct link