Mg14GaBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026423 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14GaBi

MP-ID

mp-1026423

Elements

Sites

Density

2.8073

g/cm³

Volume

366.12

Å³

Cell a

6.3957

Cell b

6.3957

Cell c

10.3351

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6m2

Point Group

-6m2

Crystal System

Hexagonal

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
8.56	10.3351	22.8	(0,0,0,1)
16.00	5.5389	58.5	(1,0,-1,0)
17.16	5.1675	17.2	(0,0,0,2)
18.17	4.8820	19.8	(1,0,-1,1)
18.17	4.8820	9.9	(0,1,-1,1)
23.55	3.7785	51.1	(1,0,-1,2)
25.86	3.4450	2.8	(0,0,0,3)
27.90	3.1979	16.7	(2,-1,-1,0)
29.23	3.0550	10.3	(2,-1,-1,1)
30.56	2.9254	9.3	(1,0,-1,3)
32.33	2.7694	21.0	(2,0,-2,0)
32.33	2.7694	10.5	(0,2,-2,0)
32.94	2.7193	21.9	(2,-1,-1,2)
33.50	2.6751	7.4	(2,0,-2,1)
34.72	2.5838	25.0	(0,0,0,4)
36.82	2.4410	100.0	(2,0,-2,2)
38.41	2.3438	4.6	(2,-1,-1,3)
38.44	2.3415	14.3	(1,0,-1,4)
41.85	2.1585	3.6	(2,0,-2,3)
43.21	2.0935	3.7	(3,-1,-2,0)
43.21	2.0935	7.3	(2,1,-3,0)
44.14	2.0518	6.8	(3,-1,-2,1)
45.11	2.0098	3.1	(2,-1,-1,4)
45.11	2.0098	6.3	(1,1,-2,4)

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Energy Properties

Formation Energy/atom

-0.00329

eV/atom

Energy/atom

-1.86234

eV/atom

Energy above Hull

0.0481

eV/atom

Uncorrected Energy

-1.8623

eV/atom

Volume/atom

22.88

Å³

c/a Ratio

1.6159

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

0.4915

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

3.820%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2035

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.830

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026423

Reference Citation

The crystal structure and related material properties of Mg14GaBi were obtained from the Materials Project database (MP-ID: mp-1026423, 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_Mg14GaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.39574354
_cell_length_b   6.39574302
_cell_length_c   10.33507588
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14GaBi
_chemical_formula_sum   'Mg14 Ga1 Bi1'
_cell_volume   366.12242967
_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  0.16586214  0.83293057  0.12500000  1.0
  Mg  Mg1  1  0.16609465  0.83304683  0.62500000  1.0
  Mg  Mg2  1  0.66706943  0.33413786  0.12500000  1.0
  Mg  Mg3  1  0.66695317  0.33390535  0.62500000  1.0
  Mg  Mg4  1  0.66706943  0.83293057  0.12500000  1.0
  Mg  Mg5  1  0.66695317  0.83304683  0.62500000  1.0
  Mg  Mg6  1  0.33543437  0.16456563  0.36967863  1.0
  Mg  Mg7  1  0.33543437  0.16456563  0.88032137  1.0
  Mg  Mg8  1  0.33543437  0.67086974  0.36967863  1.0
  Mg  Mg9  1  0.33543437  0.67086974  0.88032137  1.0
  Mg  Mg10  1  0.82913026  0.16456563  0.36967863  1.0
  Mg  Mg11  1  0.82913026  0.16456563  0.88032137  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37576048  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87423952  1.0
  Ga  Ga14  1  0.16666700  0.33333300  0.12500000  1.0
  Bi  Bi15  1  0.16666700  0.33333300  0.62500000  1.0

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