Mg6GaBi

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017095 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6GaBi

MP-ID

mp-1017095

Elements

Sites

Density

3.7775

g/cm³

Volume

373.24

Å³

Cell a

5.3062

Cell b

6.2894

Cell c

11.1838

α Angle

90.00

β Angle

90.00

γ Angle

90.00

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
15.85	5.5919	26.0	(0,0,2)
16.17	5.4820	94.2	(0,1,1)
16.71	5.3062	18.9	(1,0,0)
23.11	3.8491	50.6	(1,0,2)
23.33	3.8127	60.0	(1,1,1)
27.82	3.2069	13.1	(0,1,3)
28.38	3.1447	16.7	(0,2,0)
32.01	2.7960	18.9	(0,0,4)
32.63	2.7446	45.4	(1,1,3)
32.67	2.7410	23.1	(0,2,2)
33.11	2.7053	7.6	(1,2,0)
33.78	2.6531	38.9	(2,0,0)
36.32	2.4736	42.1	(1,0,4)
36.91	2.4353	100.0	(1,2,2)
37.52	2.3970	6.8	(2,0,2)
37.67	2.3881	25.0	(2,1,1)
42.91	2.1075	11.9	(0,1,5)
43.30	2.0895	8.0	(0,2,4)
43.94	2.0606	8.4	(0,3,1)
44.31	2.0442	7.9	(2,1,3)
44.69	2.0278	10.1	(2,2,0)
46.36	1.9586	5.8	(1,1,5)
46.72	1.9442	11.1	(1,2,4)
47.23	1.9245	12.9	(2,0,4)

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Energy Properties

Formation Energy/atom

-0.01852

eV/atom

Energy/atom

-2.10614

eV/atom

Energy above Hull

0.0842

eV/atom

Uncorrected Energy

-2.1061

eV/atom

Volume/atom

23.33

Å³

c/a Ratio

2.1077

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0042

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000010

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Mg · 0.750

Element Family

Alkali-AlkEarth

Solute Fraction

0.250

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.7356

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.1160

J/mol·K

Ω Parameter

0.4103

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.270%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2672

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-11.898

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.772

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwqw

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017095

Reference Citation

The crystal structure and related material properties of Mg6GaBi were obtained from the Materials Project database (MP-ID: mp-1017095, 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_Mg6GaBi
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.30616300
_cell_length_b   6.28944000
_cell_length_c   11.18383400
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaBi
_chemical_formula_sum   'Mg12 Ga2 Bi2'
_cell_volume   373.23578618
_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
  Mg  Mg0  1  0.00000000  0.24579700  0.08181400  1.0
  Mg  Mg1  1  0.00000000  0.75420300  0.08181400  1.0
  Mg  Mg2  1  0.00000000  0.00000000  0.33169200  1.0
  Mg  Mg3  1  0.50000000  0.74595100  0.41252800  1.0
  Mg  Mg4  1  0.50000000  0.25404900  0.41252800  1.0
  Mg  Mg5  1  0.50000000  0.00000000  0.16793700  1.0
  Mg  Mg6  1  0.00000000  0.74579700  0.58181400  1.0
  Mg  Mg7  1  0.00000000  0.25420300  0.58181400  1.0
  Mg  Mg8  1  0.00000000  0.50000000  0.83169200  1.0
  Mg  Mg9  1  0.50000000  0.24595100  0.91252800  1.0
  Mg  Mg10  1  0.50000000  0.75404900  0.91252800  1.0
  Mg  Mg11  1  0.50000000  0.50000000  0.66793700  1.0
  Ga  Ga12  1  0.00000000  0.50000000  0.34880100  1.0
  Ga  Ga13  1  0.00000000  0.00000000  0.84880100  1.0
  Bi  Bi14  1  0.50000000  0.50000000  0.16288400  1.0
  Bi  Bi15  1  0.50000000  0.00000000  0.66288400  1.0

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