Mn3(CuBi)4

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-30450 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mn3(CuBi)4

MP-ID

mp-30450

Elements

Sites

Density

9.5073

g/cm³

Volume

438.37

Å³

Cell a

8.5268

Cell b

8.5268

Cell c

8.5268

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

Packing Fraction

0.7405

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
24.48	3.6358	1.4	(2,2,1)
25.59	3.4810	74.3	(2,2,2)
29.63	3.0147	48.7	(2,2,0)
32.36	2.7665	23.4	(3,2,2)
33.23	2.6964	8.5	(3,2,1)
36.50	2.4615	2.6	(3,3,2)
38.80	2.3207	49.2	(3,3,3)
42.40	2.1317	100.0	(4,2,2)
45.11	2.0098	2.9	(4,3,3)
47.70	1.9067	1.1	(4,3,1)
50.18	1.8179	24.5	(4,4,2)
52.58	1.7405	9.4	(4,4,4)
54.33	1.6886	6.0	(5,3,3)
54.90	1.6722	2.1	(5,3,2)
58.82	1.5699	18.6	(5,4,2)
61.52	1.5073	12.6	(4,4,0)
63.11	1.4732	11.9	(5,5,3)
63.63	1.4623	4.5	(5,5,4)
65.70	1.4211	5.7	(6,3,3)
67.24	1.3924	9.2	(6,4,3)
67.74	1.3832	5.0	(6,4,4)
69.75	1.3482	9.8	(6,4,2)
71.24	1.3236	2.7	(6,5,4)
71.74	1.3157	11.0	(6,5,3)

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Energy Properties

Formation Energy/atom

0.17018

eV/atom

Energy/atom

-29.05221

eV/atom

Energy above Hull

0.1702

eV/atom

Uncorrected Energy

-5.2337

eV/atom

Volume/atom

19.93

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

24.3627

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.055580

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Cu · 0.364

Element Family

3d-TM

Solute Fraction

0.636

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0901

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.0628

J/mol·K

Ω Parameter

1.0096

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

11.197%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.1896

smaller = more stable mixing

VEC

7.727

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

9.929

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9922

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.495

Family

Cu-rich Multi-Component

Matrix Element

Cu · 0.364

Related Tasks

Related computation task IDs (5)

aaadpeqq aaadreor aaadzrzi aaaetbea aaafwuoy

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30450

Reference Citation

The crystal structure and related material properties of Mn3(CuBi)4 were obtained from the Materials Project database (MP-ID: mp-30450, 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_Mn3(CuBi)4
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.52677864
_cell_length_b   8.52677864
_cell_length_c   8.52677864
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mn3(CuBi)4
_chemical_formula_sum   'Mn6 Cu8 Bi8'
_cell_volume   438.36913495
_cell_formula_units_Z   2
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
  Mn  Mn0  1  0.50000000  0.50000000  0.00000000  1.0
  Mn  Mn1  1  0.00000000  0.00000000  0.50000000  1.0
  Mn  Mn2  1  0.50000000  0.00000000  0.50000000  1.0
  Mn  Mn3  1  0.00000000  0.50000000  0.50000000  1.0
  Mn  Mn4  1  0.50000000  0.00000000  0.00000000  1.0
  Mn  Mn5  1  0.00000000  0.50000000  0.00000000  1.0
  Cu  Cu6  1  0.89005400  0.89005400  0.89005400  1.0
  Cu  Cu7  1  0.67016300  0.10994600  0.10994600  1.0
  Cu  Cu8  1  0.10994600  0.10994600  0.10994600  1.0
  Cu  Cu9  1  0.32983700  0.89005400  0.89005400  1.0
  Cu  Cu10  1  0.89005400  0.32983700  0.89005400  1.0
  Cu  Cu11  1  0.89005400  0.89005400  0.32983700  1.0
  Cu  Cu12  1  0.10994600  0.67016300  0.10994600  1.0
  Cu  Cu13  1  0.10994600  0.10994600  0.67016300  1.0
  Bi  Bi14  1  0.71518200  0.28481800  0.71518200  1.0
  Bi  Bi15  1  0.28481800  0.28481800  0.71518200  1.0
  Bi  Bi16  1  0.71518200  0.71518200  0.28481800  1.0
  Bi  Bi17  1  0.71518200  0.28481800  0.28481800  1.0
  Bi  Bi18  1  0.28481800  0.71518200  0.71518200  1.0
  Bi  Bi19  1  0.28481800  0.71518200  0.28481800  1.0
  Bi  Bi20  1  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi21  1  0.25000000  0.25000000  0.25000000  1.0

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