MgGaAu

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080605 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

MgGaAu

MP-ID

mp-1080605

Elements

Sites

Density

9.0771

g/cm³

Volume

159.70

Å³

Cell a

7.2741

Cell b

7.2741

Cell c

3.4852

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-62m

Point Group

-6m2

Crystal System

Hexagonal

Bravais Lattice

Stability

Yes

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
14.06	6.2995	1.3	(1,0,-1,0)
24.47	3.6370	100.0	(2,-1,-1,0)
25.56	3.4852	15.6	(0,0,0,1)
29.29	3.0496	64.1	(1,0,-1,1)
35.68	2.5164	24.7	(2,-1,-1,1)
37.78	2.3810	6.4	(3,-1,-2,0)
38.53	2.3368	45.3	(2,0,-2,1)
38.53	2.3368	22.7	(2,-2,0,1)
43.08	2.0999	64.6	(3,0,-3,0)
46.17	1.9660	66.8	(3,-1,-2,1)
50.17	1.8185	5.5	(2,2,-4,0)
50.17	1.8185	11.0	(4,-2,-2,0)
50.76	1.7986	10.8	(3,0,-3,1)
52.37	1.7472	1.1	(4,-1,-3,0)
52.51	1.7426	15.1	(0,0,0,2)
57.13	1.6122	3.4	(4,-2,-2,1)
58.75	1.5715	19.2	(2,-1,-1,2)
59.15	1.5619	13.6	(4,-1,-3,1)
64.48	1.4452	1.3	(5,-2,-3,0)
64.98	1.4352	2.4	(4,0,-4,1)
66.49	1.4062	2.3	(3,-1,-2,2)
68.22	1.3747	5.7	(4,1,-5,0)
68.22	1.3747	11.3	(5,-1,-4,0)
70.18	1.3410	30.4	(3,0,-3,2)

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Energy Properties

Formation Energy/atom

-0.42756

eV/atom

Energy/atom

-3.07171

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-22.5203

eV/atom

Volume/atom

17.74

Å³

c/a Ratio

0.4791

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Yes

Total Mag. Moment

0.0000

μB

Mag. Ordering

Unknown

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 · 0.333

Element Family

Alkali-AlkEarth

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0986

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

9.1339

J/mol·K

Ω Parameter

0.2051

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.065%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5051

smaller = more stable mixing

VEC

5.333

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-38.044

kJ/mol; negative = exothermic mixing

Entropy Norm

1.0000

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.595

Family

Mg-rich Multi-Component

Matrix Element

Mg · 0.333

Related Tasks

Related computation task IDs (2)

aaadstin aaaemhwp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080605

Reference Citation

The crystal structure and related material properties of MgGaAu were obtained from the Materials Project database (MP-ID: mp-1080605, 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_MgGaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.27408147
_cell_length_b   7.27408147
_cell_length_c   3.48514536
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999589
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaAu
_chemical_formula_sum   'Mg3 Ga3 Au3'
_cell_volume   159.70108537
_cell_formula_units_Z   3
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  0.38621431  0.38621431  0.00000000  1.0
  Mg  Mg1  1  0.61378569  0.00000000  -0.00000000  1.0
  Mg  Mg2  1  0.00000000  0.61378569  0.00000000  1.0
  Ga  Ga3  1  0.72180948  0.72180948  0.50000000  1.0
  Ga  Ga4  1  0.27819052  -0.00000000  0.50000000  1.0
  Ga  Ga5  1  -0.00000000  0.27819052  0.50000000  1.0
  Au  Au6  1  0.00000000  0.00000000  0.00000000  1.0
  Au  Au7  1  0.66666700  0.33333300  0.50000000  1.0
  Au  Au8  1  0.33333300  0.66666700  0.50000000  1.0

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