Zn3Fe4(BiO4)6

High-Entropy Materials HEA

MP-ID: mp-1043115 · Space group: P-1 (#2)

Materials Project API

Basic Information

Formula

Zn3Fe4(BiO4)6

MP-ID

mp-1043115

Elements

Sites

Density

6.4340

g/cm³

Volume

531.01

Å³

Cell a

6.6539

Cell b

7.9805

Cell c

11.3170

α Angle

104.27

β Angle

97.91

γ Angle

109.95

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
8.31	10.6384	12.3	(0,0,1)
12.43	7.1194	5.0	(0,1,0)
12.59	7.0282	12.8	(0,1,-1)
14.60	6.0667	6.2	(1,0,0)
14.95	5.9269	3.6	(1,0,-1)
15.04	5.8920	5.3	(1,-1,0)
16.67	5.3192	34.6	(0,0,2)
17.02	5.2086	16.3	(1,-1,1)
17.03	5.2068	13.1	(0,1,1)
17.38	5.1017	3.8	(1,-1,-1)
17.38	5.1010	1.6	(0,1,-2)
18.52	4.7921	44.7	(1,0,1)
19.33	4.5915	71.4	(1,0,-2)
21.39	4.1533	4.6	(1,1,-1)
22.24	3.9972	6.8	(1,-1,2)
22.67	3.9225	6.5	(1,1,0)
22.80	3.9011	21.5	(1,-1,-2)
23.30	3.8175	24.9	(1,1,-2)
23.48	3.7896	70.3	(1,-2,1)
23.73	3.7500	12.0	(0,2,-1)
23.83	3.7342	56.4	(0,1,2)
24.26	3.6689	1.2	(0,1,-3)
25.02	3.5597	4.6	(0,2,0)
25.11	3.5461	7.2	(0,0,3)

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Energy Properties

Formation Energy/atom

-1.38134

eV/atom

Energy/atom

-6.23946

eV/atom

Energy above Hull

0.0859

eV/atom

Uncorrected Energy

-5.5500

eV/atom

Volume/atom

14.35

Å³

c/a Ratio

1.7008

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

19.9908

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.037650

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

O · 0.649

Element Family

Metalloid-Nonmetal

Solute Fraction

0.351

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0200

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.4801

J/mol·K

Ω Parameter

4.8545

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

45.805%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7517

smaller = more stable mixing

VEC

5.243

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.656

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7358

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachjen aaaecstr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1043115

Reference Citation

The crystal structure and related material properties of Zn3Fe4(BiO4)6 were obtained from the Materials Project database (MP-ID: mp-1043115, 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_Zn3Fe4(BiO4)6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.65394400
_cell_length_b   7.98049566
_cell_length_c   11.31698912
_cell_angle_alpha   104.26654359
_cell_angle_beta   97.90693391
_cell_angle_gamma   109.95084068
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Zn3Fe4(BiO4)6
_chemical_formula_sum   'Zn3 Fe4 Bi6 O24'
_cell_volume   531.01369758
_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  0.50000000  0.00000000  0.50000000  1.0
  Zn  Zn1  1  0.47531000  0.51384000  0.79483400  1.0
  Zn  Zn2  1  0.52469000  0.48616000  0.20516600  1.0
  Fe  Fe3  1  0.23252700  0.63408400  0.59120600  1.0
  Fe  Fe4  1  0.76747300  0.36591600  0.40879400  1.0
  Fe  Fe5  1  0.97318600  0.78204200  0.98186300  1.0
  Fe  Fe6  1  0.02681400  0.21795800  0.01813700  1.0
  Bi  Bi7  1  0.86416700  0.33201200  0.73318500  1.0
  Bi  Bi8  1  0.13583300  0.66798800  0.26681500  1.0
  Bi  Bi9  1  0.86633400  0.80853300  0.68715700  1.0
  Bi  Bi10  1  0.39425400  0.09351600  0.89537500  1.0
  Bi  Bi11  1  0.13366600  0.19146700  0.31284300  1.0
  Bi  Bi12  1  0.60574600  0.90648400  0.10462500  1.0
  O  O13  1  0.78896800  0.02784300  0.63478100  1.0
  O  O14  1  0.21103200  0.97215700  0.36521900  1.0
  O  O15  1  0.54088600  0.28453900  0.79582800  1.0
  O  O16  1  0.45911400  0.71546100  0.20417200  1.0
  O  O17  1  0.65962600  0.26648300  0.54791500  1.0
  O  O18  1  0.34037400  0.73351700  0.45208500  1.0
  O  O19  1  0.92180200  0.62389400  0.53925700  1.0
  O  O20  1  0.07819800  0.37610600  0.46074300  1.0
  O  O21  1  0.35823800  0.28928900  0.04133700  1.0
  O  O22  1  0.64176200  0.71071100  0.95866300  1.0
  O  O23  1  0.82132700  0.51393700  0.28791600  1.0
  O  O24  1  0.17867300  0.48606300  0.71208400  1.0
  O  O25  1  0.52758800  0.66101900  0.66548300  1.0
  O  O26  1  0.98296700  0.01349300  0.11818800  1.0
  O  O27  1  0.01703300  0.98650700  0.88181200  1.0
  O  O28  1  0.76008100  0.10981100  0.28976200  1.0
  O  O29  1  0.23991900  0.89018900  0.71023800  1.0
  O  O30  1  0.96578700  0.64497300  0.09495400  1.0
  O  O31  1  0.03421300  0.35502700  0.90504600  1.0
  O  O32  1  0.85991900  0.61248000  0.80056200  1.0
  O  O33  1  0.14008100  0.38752000  0.19943800  1.0
  O  O34  1  0.69978500  0.11631800  0.00071300  1.0
  O  O35  1  0.30021500  0.88368200  0.99928700  1.0
  O  O36  1  0.47241200  0.33898100  0.33451700  1.0

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