Cu3(WO3)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1043077 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

Cu3(WO3)4

MP-ID

mp-1043077

Elements

Sites

Density

8.4143

g/cm³

Volume

220.63

Å³

Cell a

6.5932

Cell b

6.5932

Cell c

6.5932

α Angle

109.47

β Angle

109.47

γ Angle

109.47

Space Group

Im-3

Point Group

m-3

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.6802

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 15)

2θ	d (Å)	I	hkl
16.47	5.3834	4.4	(1,0,0)
23.37	3.8066	47.2	(1,1,-1)
28.72	3.1081	2.8	(1,1,0)
33.29	2.6917	100.0	(2,0,0)
37.35	2.4075	1.8	(2,1,-1)
41.07	2.1977	9.0	(1,1,1)
44.53	2.0347	1.2	(2,1,0)
47.79	1.9033	23.5	(2,2,-2)
53.85	1.7024	21.7	(3,1,-1)
59.48	1.5540	45.7	(2,2,0)
69.89	1.3458	13.2	(4,0,0)
74.83	1.2689	8.6	(3,1,1)
79.65	1.2038	17.5	(4,2,-2)
84.40	1.1477	6.1	(3,3,-1)
89.10	1.0989	4.8	(2,2,2)

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Energy Properties

Formation Energy/atom

-1.67799

eV/atom

Energy/atom

-8.17829

eV/atom

Energy above Hull

0.1669

eV/atom

Uncorrected Energy

-6.8101

eV/atom

Volume/atom

11.61

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

2.9961

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.013580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.632

Element Family

Metalloid-Nonmetal

Solute Fraction

0.368

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9097

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.5633

J/mol·K

Ω Parameter

2.6552

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

41.188%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6314

smaller = more stable mixing

VEC

5.526

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

2.925

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8281

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.488

Family

O-rich Multi-Component

Matrix Element

O · 0.632

Related Tasks

Related computation task IDs (3)

aaachjbm aaadakgy aaadrxib

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043077

Reference Citation

The crystal structure and related material properties of Cu3(WO3)4 were obtained from the Materials Project database (MP-ID: mp-1043077, 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_Cu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.59322634
_cell_length_b   6.59322634
_cell_length_c   6.59322634
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Cu3(WO3)4
_chemical_formula_sum   'Cu3 W4 O12'
_cell_volume   220.63380937
_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
  Cu  Cu0  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu1  1  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.00000000  0.50000000  0.50000000  1.0
  W  W3  1  0.50000000  0.50000000  0.50000000  1.0
  W  W4  1  0.00000000  0.50000000  0.00000000  1.0
  W  W5  1  0.00000000  0.00000000  0.50000000  1.0
  W  W6  1  0.50000000  0.00000000  0.00000000  1.0
  O  O7  1  0.30864800  0.81789100  0.12653900  1.0
  O  O8  1  0.69135200  0.18210900  0.87346100  1.0
  O  O9  1  0.69135200  0.81789100  0.50924300  1.0
  O  O10  1  0.87346100  0.69135200  0.18210900  1.0
  O  O11  1  0.81789100  0.12653900  0.30864800  1.0
  O  O12  1  0.18210900  0.49075700  0.30864800  1.0
  O  O13  1  0.49075700  0.30864800  0.18210900  1.0
  O  O14  1  0.18210900  0.87346100  0.69135200  1.0
  O  O15  1  0.30864800  0.18210900  0.49075700  1.0
  O  O16  1  0.12653900  0.30864800  0.81789100  1.0
  O  O17  1  0.81789100  0.50924300  0.69135200  1.0
  O  O18  1  0.50924300  0.69135200  0.81789100  1.0

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