MgGaAu2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1079175 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

MgGaAu2

MP-ID

mp-1079175

Elements

Sites

Density

11.1925

g/cm³

Volume

144.79

Å³

Cell a

4.3865

Cell b

4.3865

Cell c

8.6891

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P6_3/mmc

Point Group

6/mmm

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
20.44	4.3445	46.5	(0,0,0,2)
23.42	3.7988	39.0	(1,0,-1,0)
25.59	3.4807	28.6	(1,-1,0,1)
25.59	3.4807	57.1	(1,0,-1,1)
39.11	2.3033	50.0	(1,-1,0,3)
39.11	2.3033	100.0	(1,0,-1,3)
41.16	2.1932	80.5	(2,-1,-1,0)
41.16	2.1932	40.3	(1,1,-2,0)
41.57	2.1723	3.5	(0,0,0,4)
46.38	1.9579	34.1	(2,-1,-1,2)
47.89	1.8994	2.1	(2,-2,0,0)
47.89	1.8994	4.1	(2,0,-2,0)
48.26	1.8857	7.0	(1,-1,0,4)
48.26	1.8857	14.0	(1,0,-1,4)
49.10	1.8556	5.1	(2,-2,0,1)
49.10	1.8556	10.3	(2,0,-2,1)
58.07	1.5883	47.8	(2,0,-2,3)
58.40	1.5803	3.1	(1,0,-1,5)
59.93	1.5434	7.5	(2,-1,-1,4)
64.33	1.4482	5.2	(0,0,0,6)
64.95	1.4358	3.4	(3,-1,-2,0)
64.95	1.4358	1.7	(2,1,-3,0)
65.25	1.4299	2.8	(2,-2,0,4)
65.25	1.4299	5.6	(2,0,-2,4)

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Energy Properties

Formation Energy/atom

-0.42216

eV/atom

Energy/atom

-3.22375

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.6461

eV/atom

Volume/atom

18.10

Å³

c/a Ratio

1.9809

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

Au · 0.500

Element Family

5d-TM

Solute Fraction

0.500

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0397

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.6442

J/mol·K

Ω Parameter

0.2118

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.182%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5209

smaller = more stable mixing

VEC

6.750

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.799

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9464

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.674

Family

Au-rich Multi-Component

Matrix Element

Au · 0.500

Related Tasks

Related computation task IDs (2)

aaadssfw aaaemhvv

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1079175

Reference Citation

The crystal structure and related material properties of MgGaAu2 were obtained from the Materials Project database (MP-ID: mp-1079175, 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_MgGaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.38648433
_cell_length_b   4.38648433
_cell_length_c   8.68906121
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000944
_symmetry_Int_Tables_number   1
_chemical_formula_structural   MgGaAu2
_chemical_formula_sum   'Mg2 Ga2 Au4'
_cell_volume   144.78934741
_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  0.66666700  0.33333300  0.25000000  1.0
  Mg  Mg1  1  0.33333300  0.66666700  0.75000000  1.0
  Ga  Ga2  1  0.00000000  -0.00000000  0.50000000  1.0
  Ga  Ga3  1  0.00000000  -0.00000000  -0.00000000  1.0
  Au  Au4  1  0.33333300  0.66666700  0.41086525  1.0
  Au  Au5  1  0.66666700  0.33333300  0.58913475  1.0
  Au  Au6  1  0.66666700  0.33333300  0.91086525  1.0
  Au  Au7  1  0.33333300  0.66666700  0.08913475  1.0

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