MgFeBiO5

High-Entropy Materials HEA

MP-ID: mp-1042813 · Space group: Pbca (#61)

Materials Project API

Basic Information

Formula

MgFeBiO5

MP-ID

mp-1042813

Elements

Sites

Density

6.2872

g/cm³

Volume

779.93

Å³

Cell a

5.2069

Cell b

9.8467

Cell c

15.2121

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
11.63	7.6060	51.8	(0,0,2)
18.02	4.9233	2.1	(0,2,0)
20.16	4.4057	2.5	(1,1,1)
21.50	4.1331	2.9	(0,2,2)
23.39	3.8030	27.0	(0,0,4)
25.10	3.5476	1.2	(0,1,4)
25.58	3.4824	50.4	(1,2,1)
29.68	3.0097	1.1	(0,2,4)
30.58	2.9231	100.0	(1,2,3)
34.45	2.6034	11.2	(2,0,0)
35.40	2.5354	8.3	(0,0,6)
36.48	2.4632	11.0	(2,0,2)
36.50	2.4617	10.2	(0,4,0)
38.44	2.3421	8.8	(0,4,2)
38.86	2.3176	12.7	(1,2,5)
40.21	2.2425	1.9	(1,3,4)
40.99	2.2021	1.9	(1,4,1)
42.06	2.1483	10.4	(2,0,4)
43.81	2.0665	7.7	(0,4,4)
44.46	2.0379	2.0	(1,4,3)
47.84	1.9015	1.4	(0,0,8)
49.05	1.8573	20.1	(1,2,7)
50.23	1.8164	15.6	(2,0,6)
50.83	1.7962	2.2	(1,4,5)

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Energy Properties

Formation Energy/atom

-1.72812

eV/atom

Energy/atom

-6.56942

eV/atom

Energy above Hull

0.1466

eV/atom

Uncorrected Energy

-5.8580

eV/atom

Volume/atom

12.19

Å³

c/a Ratio

2.9215

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

32.2781

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.041390

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

16.5896

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

47.221%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.8527

smaller = more stable mixing

VEC

4.375

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

0.239

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7744

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaaegftr

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042813

Reference Citation

The crystal structure and related material properties of MgFeBiO5 were obtained from the Materials Project database (MP-ID: mp-1042813, 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_MgFeBiO5
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.20688300
_cell_length_b   9.84667600
_cell_length_c   15.21207900
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgFeBiO5
_chemical_formula_sum   'Mg8 Fe8 Bi8 O40'
_cell_volume   779.93074228
_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
  Mg  Mg0  1  0.54507300  0.37615100  0.56500800  1.0
  Mg  Mg1  1  0.04507300  0.12384900  0.56500800  1.0
  Mg  Mg2  1  0.04507300  0.62384900  0.93499200  1.0
  Mg  Mg3  1  0.95492700  0.37615100  0.06500800  1.0
  Mg  Mg4  1  0.45492700  0.12384900  0.06500800  1.0
  Mg  Mg5  1  0.95492700  0.87615100  0.43499200  1.0
  Mg  Mg6  1  0.45492700  0.62384900  0.43499200  1.0
  Mg  Mg7  1  0.54507300  0.87615100  0.93499200  1.0
  Fe  Fe8  1  0.02719000  0.37643600  0.43688000  1.0
  Fe  Fe9  1  0.47281000  0.87643600  0.56312000  1.0
  Fe  Fe10  1  0.97281000  0.62356400  0.56312000  1.0
  Fe  Fe11  1  0.52719000  0.12356400  0.43688000  1.0
  Fe  Fe12  1  0.97281000  0.12356400  0.93688000  1.0
  Fe  Fe13  1  0.02719000  0.87643600  0.06312000  1.0
  Fe  Fe14  1  0.47281000  0.37643600  0.93688000  1.0
  Fe  Fe15  1  0.52719000  0.62356400  0.06312000  1.0
  Bi  Bi16  1  0.00864500  0.86131200  0.75164700  1.0
  Bi  Bi17  1  0.99135500  0.13868800  0.24835300  1.0
  Bi  Bi18  1  0.49135500  0.36131200  0.24835300  1.0
  Bi  Bi19  1  0.99135500  0.63868800  0.25164700  1.0
  Bi  Bi20  1  0.50864500  0.13868800  0.74835300  1.0
  Bi  Bi21  1  0.50864500  0.63868800  0.75164700  1.0
  Bi  Bi22  1  0.49135500  0.86131200  0.25164700  1.0
  Bi  Bi23  1  0.00864500  0.36131200  0.74835300  1.0
  O  O24  1  0.83465700  0.31356000  0.32540100  1.0
  O  O25  1  0.23609900  0.99802500  0.97615200  1.0
  O  O26  1  0.26390100  0.49802500  0.02384800  1.0
  O  O27  1  0.32925100  0.79979100  0.83130400  1.0
  O  O28  1  0.17074900  0.29979100  0.16869600  1.0
  O  O29  1  0.83465700  0.81356000  0.17459900  1.0
  O  O30  1  0.17074900  0.79979100  0.33130400  1.0
  O  O31  1  0.66534300  0.81356000  0.67459900  1.0
  O  O32  1  0.23609900  0.49802500  0.52384800  1.0
  O  O33  1  0.16534300  0.68644000  0.67459900  1.0
  O  O34  1  0.66534300  0.31356000  0.82540100  1.0
  O  O35  1  0.79420700  0.24354100  0.49114400  1.0
  O  O36  1  0.73609900  0.00197500  0.52384800  1.0
  O  O37  1  0.67074900  0.70020900  0.33130400  1.0
  O  O38  1  0.23659400  0.99431200  0.15666900  1.0
  O  O39  1  0.73609900  0.50197500  0.97615200  1.0
  O  O40  1  0.16534300  0.18644000  0.82540100  1.0
  O  O41  1  0.82925100  0.20020900  0.66869600  1.0
  O  O42  1  0.29420700  0.75645900  0.00885600  1.0
  O  O43  1  0.26390100  0.99802500  0.47615200  1.0
  O  O44  1  0.20579300  0.75645900  0.50885600  1.0
  O  O45  1  0.76340600  0.00568800  0.84333100  1.0
  O  O46  1  0.67074900  0.20020900  0.16869600  1.0
  O  O47  1  0.73659400  0.00568800  0.34333100  1.0
  O  O48  1  0.20579300  0.25645900  0.99114400  1.0
  O  O49  1  0.29420700  0.25645900  0.49114400  1.0
  O  O50  1  0.76390100  0.50197500  0.47615200  1.0
  O  O51  1  0.76390100  0.00197500  0.02384800  1.0
  O  O52  1  0.73659400  0.50568800  0.15666900  1.0
  O  O53  1  0.70579300  0.74354100  0.50885600  1.0
  O  O54  1  0.70579300  0.24354100  0.99114400  1.0
  O  O55  1  0.79420700  0.74354100  0.00885600  1.0
  O  O56  1  0.76340600  0.50568800  0.65666900  1.0
  O  O57  1  0.82925100  0.70020900  0.83130400  1.0
  O  O58  1  0.32925100  0.29979100  0.66869600  1.0
  O  O59  1  0.23659400  0.49431200  0.34333100  1.0
  O  O60  1  0.26340600  0.49431200  0.84333100  1.0
  O  O61  1  0.33465700  0.18644000  0.32540100  1.0
  O  O62  1  0.26340600  0.99431200  0.65666900  1.0
  O  O63  1  0.33465700  0.68644000  0.17459900  1.0

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