MgCuBi

High-Entropy Materials HEA Traditional Materials TRA Elasticity Data ELA

MP-ID: mp-30449 · Space group: F-43m (#216)

Materials Project API

Basic Information

Formula

MgCuBi

MP-ID

mp-30449

Elements

Sites

Density

7.4080

g/cm³

Volume

66.54

Å³

Cell a

4.5484

Cell b

4.5484

Cell c

4.5484

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

F-43m

Point Group

-43m

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 11)

2θ	d (Å)	I	hkl
23.96	3.7137	98.9	(1,0,0)
27.74	3.2162	36.8	(1,1,0)
39.63	2.2742	100.0	(2,1,1)
46.84	1.9394	52.0	(2,2,1)
49.06	1.8569	11.0	(2,0,0)
57.29	1.6081	17.0	(2,2,0)
62.99	1.4757	21.9	(3,2,2)
64.82	1.4383	15.0	(3,2,1)
71.91	1.3130	34.5	(2,-1,-1)
77.04	1.2379	16.9	(3,3,3)
85.37	1.1371	11.2	(4,2,2)

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Energy Properties

Formation Energy/atom

-0.09895

eV/atom

Energy/atom

-3.30552

eV/atom

Energy above Hull

0.0170

eV/atom

Uncorrected Energy

-3.3055

eV/atom

Volume/atom

22.18

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

56.495

GPa

G_VRH

29.042

GPa

Young's Modulus E

74.381

GPa

Poisson Ratio ν

0.281

Pugh Ratio K/G

1.945

Vickers Hardness Est.

3.589

GPa

Ductility

Brittle

Anisotropy

0.117

Lame λ

37.134

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.8006

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

10.102%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3103

smaller = more stable mixing

VEC

6.000

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-10.745

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.583

Family

Mg-rich Multi-Component

Matrix Element

Mg · 0.333

Elasticity Features

Elastic Modulus Comparison (GPa)

Elastic Features

Elastic Anisotropy A^U

0.1170

Homogeneous Poisson ν

0.2810

Debye Temperature

233.7

Sound Velocity

2,206.2

m/s

Homogeneity

0.2810

Related Tasks

Related computation task IDs (5)

aaadmkws aaadrndx aaaeuoai aaafahsl aaafxiee

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30449

Reference Citation

The crystal structure and related material properties of MgCuBi were obtained from the Materials Project database (MP-ID: mp-30449, 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_MgCuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.54838942
_cell_length_b   4.54838942
_cell_length_c   4.54838942
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgCuBi
_chemical_formula_sum   'Mg1 Cu1 Bi1'
_cell_volume   66.53618916
_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  0.75000000  0.75000000  0.75000000  1.0
  Bi  Bi2  1  0.50000000  0.50000000  0.50000000  1.0

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