ZnCu3(WO3)4

High-Entropy Materials HEA

MP-ID: mp-1043315 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

ZnCu3(WO3)4

MP-ID

mp-1043315

Elements

Sites

Density

8.5585

g/cm³

Volume

229.61

Å³

Cell a

6.6685

Cell b

6.6698

Cell c

6.6760

α Angle

109.58

β Angle

109.45

γ Angle

109.01

Space Group

P-1

Point Group

-1

Crystal System

Triclinic

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
22.97	3.8723	61.6	(1,1,-1)
23.08	3.8529	61.1	(1,-1,1)
23.12	3.8472	60.8	(1,-1,-1)
32.73	2.7365	99.6	(2,0,0)
32.75	2.7349	100.0	(0,2,0)
32.81	2.7300	98.7	(0,0,2)
32.85	2.7260	99.1	(0,2,-2)
32.89	2.7236	98.8	(2,0,-2)
32.99	2.7149	97.4	(2,-2,0)
36.91	2.4352	1.2	(1,-2,2)
40.31	2.2372	7.0	(1,1,1)
40.54	2.2253	8.0	(1,1,-3)
40.58	2.2232	7.8	(1,-3,1)
40.59	2.2227	7.3	(3,-1,-1)
46.93	1.9362	47.5	(2,2,-2)
47.18	1.9265	46.8	(2,-2,2)
47.25	1.9236	46.7	(2,-2,-2)
52.84	1.7327	7.9	(3,1,-1)
52.85	1.7324	6.4	(1,3,-1)
53.01	1.7275	6.7	(3,-1,1)
53.01	1.7273	7.9	(1,3,-3)
53.04	1.7266	6.4	(3,1,-3)
53.04	1.7264	7.7	(1,-1,3)
53.07	1.7256	8.1	(1,-3,-1)

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Energy Properties

Formation Energy/atom

-1.54480

eV/atom

Energy/atom

-7.78307

eV/atom

Energy above Hull

0.2543

eV/atom

Uncorrected Energy

-6.4833

eV/atom

Volume/atom

11.48

Å³

c/a Ratio

1.0011

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

5.0001

μB

Mag. Ordering

FiM

Mag. Sites

Magnetization/Volume

0.021780

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.600

Element Family

Metalloid-Nonmetal

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0627

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.8356

J/mol·K

Ω Parameter

2.9435

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

40.710%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.6793

smaller = more stable mixing

VEC

5.850

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

3.032

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjlg aaaefkbr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043315

Reference Citation

The crystal structure and related material properties of ZnCu3(WO3)4 were obtained from the Materials Project database (MP-ID: mp-1043315, 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_ZnCu3(WO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.66849700
_cell_length_b   6.66980243
_cell_length_c   6.67598668
_cell_angle_alpha   109.58181995
_cell_angle_beta   109.45459131
_cell_angle_gamma   109.00889233
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu3(WO3)4
_chemical_formula_sum   'Zn1 Cu3 W4 O12'
_cell_volume   229.60653312
_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
  Zn  Zn0  1  0.00000000  0.00000000  0.00000000  1.0
  Cu  Cu1  1  0.00000000  0.50000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.50000000  0.00000000  0.50000000  1.0
  W  W4  1  0.00000000  0.00000000  0.50000000  1.0
  W  W5  1  0.50000000  0.50000000  0.50000000  1.0
  W  W6  1  0.00000000  0.50000000  0.00000000  1.0
  W  W7  1  0.50000000  0.00000000  0.00000000  1.0
  O  O8  1  0.48061300  0.30518500  0.17479800  1.0
  O  O9  1  0.51938700  0.69481500  0.82520200  1.0
  O  O10  1  0.89488400  0.71228200  0.19844900  1.0
  O  O11  1  0.19012600  0.47942800  0.31167900  1.0
  O  O12  1  0.70141900  0.18256900  0.88216800  1.0
  O  O13  1  0.69988900  0.82031100  0.51865300  1.0
  O  O14  1  0.19213400  0.88937500  0.71107200  1.0
  O  O15  1  0.29858100  0.81743100  0.11783200  1.0
  O  O16  1  0.10511600  0.28771800  0.80155100  1.0
  O  O17  1  0.80987400  0.52057200  0.68832100  1.0
  O  O18  1  0.30011100  0.17968900  0.48134700  1.0
  O  O19  1  0.80786600  0.11062500  0.28892800  1.0

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