ZnFeBiO5

High-Entropy Materials HEA

MP-ID: mp-1042918 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

ZnFeBiO5

MP-ID

mp-1042918

Elements

Sites

Density

6.4316

g/cm³

Volume

847.32

Å³

Cell a

5.2162

Cell b

10.4111

Cell c

15.6027

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
11.34	7.8014	76.3	(0,0,2)
14.19	6.2431	2.5	(0,1,2)
17.03	5.2055	17.4	(0,2,0)
20.51	4.3301	2.0	(0,2,2)
22.21	4.0029	22.7	(1,1,2)
22.80	3.9007	36.4	(0,0,4)
24.15	3.6846	47.6	(1,2,0)
24.37	3.6527	22.8	(0,1,4)
24.83	3.5860	19.3	(1,2,1)
25.66	3.4721	42.7	(1,1,3)
26.76	3.3317	89.1	(1,2,2)
28.14	3.1708	1.3	(0,3,2)
29.71	3.0066	100.0	(1,2,3)
29.86	2.9921	4.5	(1,1,4)
33.06	2.7095	14.8	(1,3,2)
33.45	2.6786	51.4	(1,2,4)
34.46	2.6028	32.1	(0,4,0)
34.49	2.6005	2.5	(0,0,6)
34.60	2.5928	2.0	(0,3,4)
34.88	2.5724	32.8	(2,0,1)
35.54	2.5257	14.8	(1,3,3)
35.58	2.5229	28.0	(0,1,6)
36.32	2.4735	10.1	(2,0,2)
36.39	2.4690	10.0	(0,4,2)

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Energy Properties

Formation Energy/atom

-1.42068

eV/atom

Energy/atom

-6.21563

eV/atom

Energy above Hull

0.1140

eV/atom

Uncorrected Energy

-5.5043

eV/atom

Volume/atom

13.24

Å³

c/a Ratio

2.9912

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

36.3926

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.042950

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

11.5180

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

44.152%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7833

smaller = more stable mixing

VEC

5.625

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.322

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaedznr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042918

Reference Citation

The crystal structure and related material properties of ZnFeBiO5 were obtained from the Materials Project database (MP-ID: mp-1042918, 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_ZnFeBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21618800
_cell_length_b   10.41108700
_cell_length_c   15.60270800
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   ZnFeBiO5
_chemical_formula_sum   'Zn8 Fe8 Bi8 O40'
_cell_volume   847.32357955
_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  0.48831600  0.36589000  0.52724000  1.0
  Zn  Zn1  1  0.98831600  0.13411000  0.52724000  1.0
  Zn  Zn2  1  0.98831600  0.63411000  0.97276000  1.0
  Zn  Zn3  1  0.01168400  0.36589000  0.02724000  1.0
  Zn  Zn4  1  0.51168400  0.13411000  0.02724000  1.0
  Zn  Zn5  1  0.01168400  0.86589000  0.47276000  1.0
  Zn  Zn6  1  0.51168400  0.63411000  0.47276000  1.0
  Zn  Zn7  1  0.48831600  0.86589000  0.97276000  1.0
  Fe  Fe8  1  0.91414100  0.34776600  0.39533600  1.0
  Fe  Fe9  1  0.58585900  0.84776600  0.60466400  1.0
  Fe  Fe10  1  0.08585900  0.65223400  0.60466400  1.0
  Fe  Fe11  1  0.41414100  0.15223400  0.39533600  1.0
  Fe  Fe12  1  0.08585900  0.15223400  0.89533600  1.0
  Fe  Fe13  1  0.91414100  0.84776600  0.10466400  1.0
  Fe  Fe14  1  0.58585900  0.34776600  0.89533600  1.0
  Fe  Fe15  1  0.41414100  0.65223400  0.10466400  1.0
  Bi  Bi16  1  0.15136200  0.86084500  0.77839000  1.0
  Bi  Bi17  1  0.84863800  0.13915500  0.22161000  1.0
  Bi  Bi18  1  0.34863800  0.36084500  0.22161000  1.0
  Bi  Bi19  1  0.84863800  0.63915500  0.27839000  1.0
  Bi  Bi20  1  0.65136200  0.13915500  0.72161000  1.0
  Bi  Bi21  1  0.65136200  0.63915500  0.77839000  1.0
  Bi  Bi22  1  0.34863800  0.86084500  0.27839000  1.0
  Bi  Bi23  1  0.15136200  0.36084500  0.72161000  1.0
  O  O24  1  0.64785400  0.28671500  0.30685700  1.0
  O  O25  1  0.28869900  0.02455300  0.94684000  1.0
  O  O26  1  0.21130100  0.52455300  0.05316000  1.0
  O  O27  1  0.47628300  0.79825800  0.85314200  1.0
  O  O28  1  0.02371700  0.29825800  0.14685800  1.0
  O  O29  1  0.64785400  0.78671500  0.19314300  1.0
  O  O30  1  0.02371700  0.79825800  0.35314200  1.0
  O  O31  1  0.85214600  0.78671500  0.69314300  1.0
  O  O32  1  0.28869900  0.52455300  0.55316000  1.0
  O  O33  1  0.35214600  0.71328500  0.69314300  1.0
  O  O34  1  0.85214600  0.28671500  0.80685700  1.0
  O  O35  1  0.69587700  0.22019200  0.46646000  1.0
  O  O36  1  0.78869900  0.97544700  0.55316000  1.0
  O  O37  1  0.52371700  0.70174200  0.35314200  1.0
  O  O38  1  0.09204100  0.97274800  0.18684300  1.0
  O  O39  1  0.78869900  0.47544700  0.94684000  1.0
  O  O40  1  0.35214600  0.21328500  0.80685700  1.0
  O  O41  1  0.97628300  0.20174200  0.64685800  1.0
  O  O42  1  0.19587700  0.77980800  0.03354000  1.0
  O  O43  1  0.21130100  0.02455300  0.44684000  1.0
  O  O44  1  0.30412300  0.77980800  0.53354000  1.0
  O  O45  1  0.90795900  0.02725200  0.81315700  1.0
  O  O46  1  0.52371700  0.20174200  0.14685800  1.0
  O  O47  1  0.59204100  0.02725200  0.31315700  1.0
  O  O48  1  0.30412300  0.27980800  0.96646000  1.0
  O  O49  1  0.19587700  0.27980800  0.46646000  1.0
  O  O50  1  0.71130100  0.47544700  0.44684000  1.0
  O  O51  1  0.71130100  0.97544700  0.05316000  1.0
  O  O52  1  0.59204100  0.52725200  0.18684300  1.0
  O  O53  1  0.80412300  0.72019200  0.53354000  1.0
  O  O54  1  0.80412300  0.22019200  0.96646000  1.0
  O  O55  1  0.69587700  0.72019200  0.03354000  1.0
  O  O56  1  0.90795900  0.52725200  0.68684300  1.0
  O  O57  1  0.97628300  0.70174200  0.85314200  1.0
  O  O58  1  0.47628300  0.29825800  0.64685800  1.0
  O  O59  1  0.09204100  0.47274800  0.31315700  1.0
  O  O60  1  0.40795900  0.47274800  0.81315700  1.0
  O  O61  1  0.14785400  0.21328500  0.30685700  1.0
  O  O62  1  0.40795900  0.97274800  0.68684300  1.0
  O  O63  1  0.14785400  0.71328500  0.19314300  1.0

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