MgCu3(BiO3)4

High-Entropy Materials HEA

MP-ID: mp-1042728 · Space group: Im-3 (#204)

Materials Project API

Basic Information

Formula

MgCu3(BiO3)4

MP-ID

mp-1042728

Elements

Sites

Density

7.5027

g/cm³

Volume

275.07

Å³

Cell a

7.0962

Cell b

7.0962

Cell c

7.0962

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 16)

2θ	d (Å)	I	hkl
15.29	5.7940	1.3	(1,0,0)
21.69	4.0970	39.8	(1,1,-1)
26.65	3.3452	1.7	(1,1,0)
30.87	2.8970	100.0	(2,0,0)
34.62	2.5912	1.3	(2,1,-1)
38.04	2.3654	11.5	(1,1,1)
44.21	2.0485	21.2	(2,2,-2)
49.76	1.8322	22.1	(3,1,-1)
54.89	1.6726	48.0	(2,2,0)
64.31	1.4485	12.8	(4,0,0)
68.74	1.3657	8.4	(3,1,1)
73.03	1.2956	19.1	(4,2,-2)
77.23	1.2353	6.5	(3,3,-1)
81.36	1.1827	5.0	(2,2,2)
85.45	1.1363	4.8	(5,1,-1)
89.51	1.0950	22.9	(4,2,0)

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Energy Properties

Formation Energy/atom

-1.31694

eV/atom

Energy/atom

-5.76013

eV/atom

Energy above Hull

0.1634

eV/atom

Uncorrected Energy

-5.3479

eV/atom

Volume/atom

13.75

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.1000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000360

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

6.3252

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

46.440%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7743

smaller = more stable mixing

VEC

5.150

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-0.547

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7666

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (2)

aaachinh aaacyiqf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1042728

Reference Citation

The crystal structure and related material properties of MgCu3(BiO3)4 were obtained from the Materials Project database (MP-ID: mp-1042728, 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_MgCu3(BiO3)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.09617059
_cell_length_b   7.09617059
_cell_length_c   7.09617059
_cell_angle_alpha   109.47122063
_cell_angle_beta   109.47122063
_cell_angle_gamma   109.47122063
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCu3(BiO3)4
_chemical_formula_sum   'Mg1 Cu3 Bi4 O12'
_cell_volume   275.07444852
_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
  Mg  Mg0  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  0.31931000  0.16554500  0.84623500  1.0
  O  O9  1  0.68069000  0.83445500  0.15376500  1.0
  O  O10  1  0.68069000  0.52692500  0.84623500  1.0
  O  O11  1  0.47307500  0.15376500  0.31931000  1.0
  O  O12  1  0.15376500  0.31931000  0.47307500  1.0
  O  O13  1  0.84623500  0.31931000  0.16554500  1.0
  O  O14  1  0.83445500  0.15376500  0.68069000  1.0
  O  O15  1  0.84623500  0.68069000  0.52692500  1.0
  O  O16  1  0.31931000  0.47307500  0.15376500  1.0
  O  O17  1  0.52692500  0.84623500  0.68069000  1.0
  O  O18  1  0.15376500  0.68069000  0.83445500  1.0
  O  O19  1  0.16554500  0.84623500  0.31931000  1.0

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