Mg14CuBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026898 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg14CuBi

MP-ID

mp-1026898

Elements

Sites

Density

2.8311

g/cm³

Volume

359.43

Å³

Cell a

6.3192

Cell b

6.3118

Cell c

10.4015

α Angle

90.00

β Angle

90.00

γ Angle

119.96

Space Group

Amm2

Point Group

mm2

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
8.50	10.4015	100.0	(0,0,0,1)
16.19	5.4747	25.8	(1,0,-1,0)
16.21	5.4683	8.7	(1,-1,0,0)
16.21	5.4683	8.7	(0,1,-1,0)
17.05	5.2007	23.1	(0,0,0,2)
18.31	4.8446	39.7	(1,0,-1,1)
18.33	4.8402	28.1	(1,-1,0,1)
23.60	3.7706	22.0	(1,0,-1,2)
23.61	3.7685	17.5	(1,-1,0,2)
25.69	3.4672	8.9	(0,0,0,3)
28.24	3.1596	2.6	(2,-1,-1,0)
28.24	3.1596	2.6	(1,1,-2,0)
28.28	3.1559	7.2	(1,-2,1,0)
29.55	3.0232	10.0	(2,-1,-1,1)
29.58	3.0200	12.5	(1,-2,1,1)
30.52	2.9292	11.5	(1,0,-1,3)
30.53	2.9282	9.5	(1,-1,0,3)
32.71	2.7374	13.4	(2,0,-2,0)
32.75	2.7342	27.7	(2,-2,0,0)
33.18	2.7003	7.1	(2,-1,-1,2)
33.21	2.6980	9.5	(1,-2,1,2)
33.86	2.6472	9.0	(2,0,-2,1)
33.90	2.6443	18.0	(2,-2,0,1)
34.49	2.6004	34.6	(0,0,0,4)

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Energy Properties

Formation Energy/atom

0.03277

eV/atom

Energy/atom

-1.89322

eV/atom

Energy above Hull

0.0792

eV/atom

Uncorrected Energy

-1.8932

eV/atom

Volume/atom

22.46

Å³

c/a Ratio

1.6460

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

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.875

Element Family

Alkali-AlkEarth

Solute Fraction

0.125

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.4634

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

3.8528

J/mol·K

Ω Parameter

0.5851

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.903%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2160

smaller = more stable mixing

VEC

2.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.101

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.810

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacglcc

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026898

Reference Citation

The crystal structure and related material properties of Mg14CuBi were obtained from the Materials Project database (MP-ID: mp-1026898, 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_Mg14CuBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.31921191
_cell_length_b   6.31180525
_cell_length_c   10.40146298
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.96124061
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14CuBi
_chemical_formula_sum   'Mg14 Cu1 Bi1'
_cell_volume   359.42729670
_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  0.16728250  0.33364075  0.62500000  1.0
  Mg  Mg1  1  0.16785930  0.83392915  0.62500000  1.0
  Mg  Mg2  1  0.66796897  0.33458417  0.12500000  1.0
  Mg  Mg3  1  0.66503652  0.33170777  0.62500000  1.0
  Mg  Mg4  1  0.66796897  0.83338380  0.12500000  1.0
  Mg  Mg5  1  0.66503652  0.83332775  0.62500000  1.0
  Mg  Mg6  1  0.33332889  0.17347106  0.37329955  1.0
  Mg  Mg7  1  0.33332889  0.17347106  0.87670045  1.0
  Mg  Mg8  1  0.33332889  0.65985883  0.37329955  1.0
  Mg  Mg9  1  0.33332889  0.65985883  0.87670045  1.0
  Mg  Mg10  1  0.83851260  0.16925680  0.37062553  1.0
  Mg  Mg11  1  0.83851260  0.16925680  0.87937447  1.0
  Mg  Mg12  1  0.82903690  0.66451895  0.38189766  1.0
  Mg  Mg13  1  0.82903690  0.66451895  0.86810234  1.0
  Cu  Cu14  1  0.16677269  0.33338584  0.12500000  1.0
  Bi  Bi15  1  0.16365995  0.83182947  0.12500000  1.0

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