ZnCuBiO5

High-Entropy Materials HEA

MP-ID: mp-1042456 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

ZnCuBiO5

MP-ID

mp-1042456

Elements

Sites

Density

7.2935

g/cm³

Volume

761.22

Å³

Cell a

5.2246

Cell b

9.6902

Cell c

15.0358

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pbca

Point Group

mmm

Crystal System

Orthorhombic

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
11.77	7.5179	21.0	(0,0,2)
21.82	4.0726	1.9	(0,2,2)
22.67	3.9230	1.0	(1,1,2)
23.67	3.7589	16.7	(0,0,4)
25.77	3.4574	25.5	(1,2,1)
27.77	3.2120	1.5	(1,2,2)
30.85	2.8983	100.0	(1,2,3)
34.33	2.6123	12.1	(2,0,0)
34.86	2.5737	1.2	(2,0,1)
35.83	2.5060	9.4	(0,0,6)
36.41	2.4676	5.2	(2,0,2)
37.11	2.4226	12.0	(0,4,0)
39.06	2.3058	4.2	(0,4,2)
39.25	2.2953	4.8	(1,2,5)
40.68	2.2181	1.7	(1,3,4)
41.53	2.1747	1.1	(1,4,1)
42.12	2.1451	6.3	(2,0,4)
44.49	2.0363	4.8	(0,4,4)
45.04	2.0129	1.4	(2,3,1)
46.02	1.9721	1.3	(2,0,5)
49.59	1.8381	13.8	(1,2,7)
50.47	1.8084	13.4	(2,0,6)
51.44	1.7763	12.6	(2,4,0)
51.50	1.7744	1.5	(1,4,5)

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Energy Properties

Formation Energy/atom

-1.11213

eV/atom

Energy/atom

-5.36073

eV/atom

Energy above Hull

0.1534

eV/atom

Uncorrected Energy

-4.9314

eV/atom

Volume/atom

11.89

Å³

c/a Ratio

2.8779

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

4.2715

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.005610

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.625

Element Family

Metalloid-Nonmetal

Solute Fraction

0.375

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0735

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.9254

J/mol·K

Ω Parameter

4.7203

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.286%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7723

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.678

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedrsg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042456

Reference Citation

The crystal structure and related material properties of ZnCuBiO5 were obtained from the Materials Project database (MP-ID: mp-1042456, 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…

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Raw CIF Data

# generated using pymatgen
data_ZnCuBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.22458300
_cell_length_b   9.69020500
_cell_length_c   15.03574800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnCuBiO5
_chemical_formula_sum   'Zn8 Cu8 Bi8 O40'
_cell_volume   761.21902866
_cell_formula_units_Z   8
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  0.55805700  0.37432700  0.56319400  1.0
  Zn  Zn1  1  0.05805700  0.12567300  0.56319400  1.0
  Zn  Zn2  1  0.05805700  0.62567300  0.93680600  1.0
  Zn  Zn3  1  0.94194300  0.37432700  0.06319400  1.0
  Zn  Zn4  1  0.44194300  0.12567300  0.06319400  1.0
  Zn  Zn5  1  0.94194300  0.87432700  0.43680600  1.0
  Zn  Zn6  1  0.44194300  0.62567300  0.43680600  1.0
  Zn  Zn7  1  0.55805700  0.87432700  0.93680600  1.0
  Cu  Cu8  1  0.02669600  0.38476800  0.42787200  1.0
  Cu  Cu9  1  0.47330400  0.88476800  0.57212800  1.0
  Cu  Cu10  1  0.97330400  0.61523200  0.57212800  1.0
  Cu  Cu11  1  0.52669600  0.11523200  0.42787200  1.0
  Cu  Cu12  1  0.97330400  0.11523200  0.92787200  1.0
  Cu  Cu13  1  0.02669600  0.88476800  0.07212800  1.0
  Cu  Cu14  1  0.47330400  0.38476800  0.92787200  1.0
  Cu  Cu15  1  0.52669600  0.61523200  0.07212800  1.0
  Bi  Bi16  1  0.02197200  0.86321500  0.74989000  1.0
  Bi  Bi17  1  0.97802800  0.13678500  0.25011000  1.0
  Bi  Bi18  1  0.47802800  0.36321500  0.25011000  1.0
  Bi  Bi19  1  0.97802800  0.63678500  0.24989000  1.0
  Bi  Bi20  1  0.52197200  0.13678500  0.75011000  1.0
  Bi  Bi21  1  0.52197200  0.63678500  0.74989000  1.0
  Bi  Bi22  1  0.47802800  0.86321500  0.24989000  1.0
  Bi  Bi23  1  0.02197200  0.36321500  0.75011000  1.0
  O  O24  1  0.82758800  0.31870000  0.32894000  1.0
  O  O25  1  0.23418300  0.97716400  0.98158600  1.0
  O  O26  1  0.26581700  0.47716400  0.01841400  1.0
  O  O27  1  0.35592200  0.80834100  0.82720200  1.0
  O  O28  1  0.14407800  0.30834100  0.17279800  1.0
  O  O29  1  0.82758800  0.81870100  0.17106000  1.0
  O  O30  1  0.14407800  0.80834100  0.32720200  1.0
  O  O31  1  0.67241200  0.81870100  0.67106000  1.0
  O  O32  1  0.23418300  0.47716400  0.51841400  1.0
  O  O33  1  0.17241200  0.68129900  0.67106000  1.0
  O  O34  1  0.67241200  0.31870000  0.82894000  1.0
  O  O35  1  0.83413100  0.26268500  0.49515500  1.0
  O  O36  1  0.73418300  0.02283600  0.51841400  1.0
  O  O37  1  0.64407800  0.69165900  0.32720200  1.0
  O  O38  1  0.22272600  0.99837900  0.15288600  1.0
  O  O39  1  0.73418300  0.52283600  0.98158600  1.0
  O  O40  1  0.17241200  0.18130000  0.82894000  1.0
  O  O41  1  0.85592200  0.19165900  0.67279800  1.0
  O  O42  1  0.33413100  0.73731500  0.00484500  1.0
  O  O43  1  0.26581700  0.97716400  0.48158600  1.0
  O  O44  1  0.16586900  0.73731500  0.50484500  1.0
  O  O45  1  0.77727400  0.00162100  0.84711400  1.0
  O  O46  1  0.64407800  0.19165900  0.17279800  1.0
  O  O47  1  0.72272600  0.00162100  0.34711400  1.0
  O  O48  1  0.16586900  0.23731500  0.99515500  1.0
  O  O49  1  0.33413100  0.23731500  0.49515500  1.0
  O  O50  1  0.76581700  0.52283600  0.48158600  1.0
  O  O51  1  0.76581700  0.02283600  0.01841400  1.0
  O  O52  1  0.72272600  0.50162100  0.15288600  1.0
  O  O53  1  0.66586900  0.76268500  0.50484500  1.0
  O  O54  1  0.66586900  0.26268500  0.99515500  1.0
  O  O55  1  0.83413100  0.76268500  0.00484500  1.0
  O  O56  1  0.77727400  0.50162100  0.65288600  1.0
  O  O57  1  0.85592200  0.69165900  0.82720200  1.0
  O  O58  1  0.35592200  0.30834100  0.67279800  1.0
  O  O59  1  0.22272600  0.49837900  0.34711400  1.0
  O  O60  1  0.27727400  0.49837900  0.84711400  1.0
  O  O61  1  0.32758800  0.18130000  0.32894000  1.0
  O  O62  1  0.27727400  0.99837900  0.65288600  1.0
  O  O63  1  0.32758800  0.68129900  0.17106000  1.0

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