Mg6GaSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1017254 · Space group: Amm2 (#38)

Materials Project API

Basic Information

Formula

Mg6GaSb

MP-ID

mp-1017254

Elements

Sites

Density

3.1086

g/cm³

Volume

360.37

Å³

Cell a

5.2147

Cell b

6.4331

Cell c

10.7422

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
16.06	5.5191	8.7	(0,1,1)
16.50	5.3711	38.8	(0,0,2)
17.00	5.2147	35.8	(1,0,0)
23.47	3.7904	8.1	(1,1,1)
23.78	3.7414	32.4	(1,0,2)
27.73	3.2166	11.2	(0,2,0)
28.53	3.1287	2.3	(0,1,3)
32.44	2.7596	33.8	(0,2,2)
32.71	2.7377	14.6	(1,2,0)
33.36	2.6856	15.5	(0,0,4)
33.40	2.6829	3.0	(1,1,3)
34.40	2.6073	38.3	(2,0,0)
36.85	2.4391	100.0	(1,2,2)
37.68	2.3875	47.2	(1,0,4)
38.17	2.3575	2.0	(2,1,1)
38.38	2.3456	9.6	(2,0,2)
43.92	2.0615	6.3	(0,2,4)
44.74	2.0255	6.1	(2,2,0)
45.27	2.0030	1.3	(2,1,3)
46.57	1.9503	1.0	(1,3,1)
47.42	1.9171	10.6	(1,2,4)
48.00	1.8952	22.1	(2,2,2)
48.67	1.8707	10.5	(2,0,4)
51.01	1.7904	2.1	(0,0,6)

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Energy Properties

Formation Energy/atom

-0.07111

eV/atom

Energy/atom

-2.18860

eV/atom

Energy above Hull

0.1096

eV/atom

Uncorrected Energy

-2.1646

eV/atom

Volume/atom

22.52

Å³

c/a Ratio

2.0600

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0034

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

0.3253

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

5.815%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2751

smaller = more stable mixing

VEC

2.500

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-15.850

kJ/mol; negative = exothermic mixing

Entropy Norm

0.6696

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.756

Family

Mg-based Alloy

Matrix Element

Mg · 0.750

Related Tasks

Related computation task IDs (1)

aaacfwxb

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1017254

Reference Citation

The crystal structure and related material properties of Mg6GaSb were obtained from the Materials Project database (MP-ID: mp-1017254, 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_Mg6GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   5.21467000
_cell_length_b   6.43313600
_cell_length_c   10.74221100
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6GaSb
_chemical_formula_sum   'Mg12 Ga2 Sb2'
_cell_volume   360.36552893
_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  0.50000000  0.24924000  0.58391000  1.0
  Mg  Mg1  1  0.50000000  0.75076000  0.58391000  1.0
  Mg  Mg2  1  0.00000000  0.25456500  0.41585400  1.0
  Mg  Mg3  1  0.00000000  0.74543500  0.41585400  1.0
  Mg  Mg4  1  0.00000000  0.00000000  0.66869800  1.0
  Mg  Mg5  1  0.00000000  0.00000000  0.16627600  1.0
  Mg  Mg6  1  0.50000000  0.74924000  0.08391000  1.0
  Mg  Mg7  1  0.50000000  0.25076000  0.08391000  1.0
  Mg  Mg8  1  0.00000000  0.75456500  0.91585400  1.0
  Mg  Mg9  1  0.00000000  0.24543500  0.91585400  1.0
  Mg  Mg10  1  0.00000000  0.50000000  0.16869800  1.0
  Mg  Mg11  1  0.00000000  0.50000000  0.66627600  1.0
  Ga  Ga12  1  0.50000000  0.00000000  0.83259300  1.0
  Ga  Ga13  1  0.50000000  0.50000000  0.33259300  1.0
  Sb  Sb14  1  0.50000000  0.00000000  0.33290900  1.0
  Sb  Sb15  1  0.50000000  0.50000000  0.83290900  1.0

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