ZnCu3(BiO3)4

High-Entropy Materials HEA

MP-ID: mp-1042729 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

ZnCu3(BiO3)4

MP-ID

mp-1042729

Elements

Sites

Density

7.7410

g/cm³

Volume

275.43

Å³

Cell a

7.0992

Cell b

7.0992

Cell c

7.0992

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 14)

2θ	d (Å)	I	hkl
21.68	4.0987	30.6	(1,1,-1)
30.85	2.8982	100.0	(2,0,0)
34.60	2.5923	1.4	(2,1,-1)
38.03	2.3664	8.8	(1,1,1)
44.19	2.0494	20.9	(2,2,-2)
49.74	1.8330	17.6	(3,1,-1)
54.87	1.6733	47.4	(2,2,0)
64.28	1.4491	12.7	(4,0,0)
68.70	1.3662	6.5	(3,1,1)
72.99	1.2961	18.9	(4,2,-2)
77.19	1.2358	5.2	(3,3,-1)
81.32	1.1832	5.0	(2,2,2)
85.40	1.1368	3.9	(5,1,-1)
89.46	1.0954	22.5	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.18493

eV/atom

Energy/atom

-5.60958

eV/atom

Energy above Hull

0.1678

eV/atom

Uncorrected Energy

-5.1974

eV/atom

Volume/atom

13.77

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.1699

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000620

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

62.1525

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.410%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7442

smaller = more stable mixing

VEC

5.650

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.054

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (3)

aaachink aaacxuoc aaadrwrh

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042729

Reference Citation

The crystal structure and related material properties of ZnCu3(BiO3)4 were obtained from the Materials Project database (MP-ID: mp-1042729, 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(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09919648
_cell_length_b   7.09919648
_cell_length_c   7.09919648
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCu3(BiO3)4
_chemical_formula_sum   'Zn1 Cu3 Bi4 O12'
_cell_volume   275.42648378
_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  0.50000000  0.00000000  0.50000000  1.0
  Cu  Cu2  1  0.50000000  0.50000000  0.00000000  1.0
  Cu  Cu3  1  0.00000000  0.50000000  0.50000000  1.0
  Bi  Bi4  1  0.00000000  0.50000000  0.00000000  1.0
  Bi  Bi5  1  0.50000000  0.00000000  0.00000000  1.0
  Bi  Bi6  1  0.50000000  0.50000000  0.50000000  1.0
  Bi  Bi7  1  0.00000000  0.00000000  0.50000000  1.0
  O  O8  1  0.32230200  0.16789500  0.84559300  1.0
  O  O9  1  0.67769800  0.83210500  0.15440700  1.0
  O  O10  1  0.67769800  0.52329100  0.84559300  1.0
  O  O11  1  0.47670900  0.15440700  0.32230200  1.0
  O  O12  1  0.15440700  0.32230200  0.47670900  1.0
  O  O13  1  0.84559300  0.32230200  0.16789500  1.0
  O  O14  1  0.83210500  0.15440700  0.67769800  1.0
  O  O15  1  0.84559300  0.67769800  0.52329100  1.0
  O  O16  1  0.32230200  0.47670900  0.15440700  1.0
  O  O17  1  0.52329100  0.84559300  0.67769800  1.0
  O  O18  1  0.15440700  0.67769800  0.83210500  1.0
  O  O19  1  0.16789500  0.84559300  0.32230200  1.0

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