Mg14GaSb

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1026420 · Space group: P-6m2 (#187)

Materials Project API

Basic Information

Formula

Mg14GaSb

MP-ID

mp-1026420

Elements

Sites

Density

2.4566

g/cm³

Volume

359.43

Å³

Cell a

6.3585

Cell b

6.3585

Cell c

10.2654

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
8.61	10.2654	4.4	(0,0,0,1)
16.10	5.5066	32.9	(1,0,-1,0)
17.28	5.1327	9.5	(0,0,0,2)
18.28	4.8526	5.6	(1,0,-1,1)
23.70	3.7546	27.9	(1,0,-1,2)
28.07	3.1793	9.0	(2,-1,-1,0)
29.41	3.0370	1.2	(1,1,-2,1)
30.76	2.9064	1.7	(1,0,-1,3)
32.52	2.7533	28.1	(2,0,-2,0)
33.15	2.7028	11.7	(2,-1,-1,2)
34.96	2.5664	25.6	(0,0,0,4)
37.05	2.4263	100.0	(2,0,-2,2)
38.71	2.3261	7.5	(1,0,-1,4)
43.48	2.0813	5.7	(3,-1,-2,0)
44.41	2.0398	1.1	(3,-1,-2,1)
45.42	1.9969	4.9	(2,-1,-1,4)
47.12	1.9288	5.6	(3,-1,-2,2)
47.12	1.9288	2.8	(1,2,-3,2)
48.49	1.8773	17.8	(2,0,-2,4)
49.67	1.8356	1.2	(3,0,-3,0)
52.98	1.7284	2.0	(3,0,-3,2)
52.98	1.7284	1.0	(0,3,-3,2)
56.31	1.6339	2.6	(1,0,-1,6)
56.97	1.6165	5.0	(3,-1,-2,4)

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Energy Properties

Formation Energy/atom

-0.03375

eV/atom

Energy/atom

-1.90773

eV/atom

Energy above Hull

0.0566

eV/atom

Uncorrected Energy

-1.8957

eV/atom

Volume/atom

22.46

Å³

c/a Ratio

1.6144

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

0.3797

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.347%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.2094

smaller = more stable mixing

VEC

2.250

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-8.959

kJ/mol; negative = exothermic mixing

Entropy Norm

0.4218

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.825

Family

Mg-based Alloy

Matrix Element

Mg · 0.875

Related Tasks

Related computation task IDs (1)

aaacgkjs

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1026420

Reference Citation

The crystal structure and related material properties of Mg14GaSb were obtained from the Materials Project database (MP-ID: mp-1026420, 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_Mg14GaSb
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.35852187
_cell_length_b   6.35852136
_cell_length_c   10.26538534
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000270
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg14GaSb
_chemical_formula_sum   'Mg14 Ga1 Sb1'
_cell_volume   359.43319255
_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  0.16677801  0.83338851  0.12500000  1.0
  Mg  Mg1  1  0.16549601  0.83274750  0.62500000  1.0
  Mg  Mg2  1  0.66661149  0.33322199  0.12500000  1.0
  Mg  Mg3  1  0.66725250  0.33450399  0.62500000  1.0
  Mg  Mg4  1  0.66661149  0.83338851  0.12500000  1.0
  Mg  Mg5  1  0.66725250  0.83274750  0.62500000  1.0
  Mg  Mg6  1  0.33441858  0.16558142  0.37200666  1.0
  Mg  Mg7  1  0.33441858  0.16558142  0.87799334  1.0
  Mg  Mg8  1  0.33441858  0.66883816  0.37200666  1.0
  Mg  Mg9  1  0.33441858  0.66883816  0.87799334  1.0
  Mg  Mg10  1  0.83116184  0.16558142  0.37200666  1.0
  Mg  Mg11  1  0.83116184  0.16558142  0.87799334  1.0
  Mg  Mg12  1  0.83333300  0.66666700  0.37549014  1.0
  Mg  Mg13  1  0.83333300  0.66666700  0.87450986  1.0
  Ga  Ga14  1  0.16666700  0.33333300  0.12500000  1.0
  Sb  Sb15  1  0.16666700  0.33333300  0.62500000  1.0

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