Mg6Al7Au16

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3296208 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Mg6Al7Au16

MP-ID

mp-3296208

Elements

Sites

Density

11.4454

g/cm³

Volume

505.79

Å³

Cell a

8.9432

Cell b

8.9432

Cell c

8.9432

α Angle

120.00

β Angle

90.00

γ Angle

120.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

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
12.12	7.3021	15.3	(1,-1,0)
14.00	6.3238	12.9	(1,0,-1)
19.86	4.4716	1.2	(1,-2,1)
28.22	3.1619	99.3	(2,0,-2)
30.82	2.9016	4.4	(2,-3,1)
31.64	2.8281	3.9	(3,-1,-1)
34.75	2.5817	1.1	(3,-3,1)
34.75	2.5817	1.1	(3,0,-1)
36.93	2.4340	18.3	(3,-3,0)
36.93	2.4340	18.3	(1,-3,0)
40.34	2.2358	100.0	(2,-4,2)
42.28	2.1378	19.6	(3,-4,2)
42.28	2.1378	1.8	(2,1,1)
42.90	2.1079	7.5	(3,-4,1)
45.35	1.9998	5.3	(3,-4,3)
47.12	1.9287	3.1	(4,-4,1)
47.12	1.9287	3.1	(4,0,-1)
47.70	1.9067	1.0	(4,-4,2)
49.96	1.8255	9.1	(4,-4,0)
49.96	1.8255	9.1	(4,0,0)
51.61	1.7710	5.4	(3,-5,2)
51.61	1.7710	1.1	(1,3,0)
52.15	1.7539	4.4	(3,-5,3)
54.28	1.6901	2.6	(4,-5,2)

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Energy Properties

Formation Energy/atom

-0.51342

eV/atom

Energy/atom

-30.90997

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-30.9100

eV/atom

Volume/atom

17.44

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0019

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

Au · 0.552

Element Family

5d-TM

Solute Fraction

0.448

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.9972

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.2906

J/mol·K

Ω Parameter

0.2403

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

4.499%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.5407

smaller = more stable mixing

VEC

7.207

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-39.805

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9077

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.706

Family

Au-rich Multi-Component

Matrix Element

Au · 0.552

Related Tasks

Related computation task IDs (1)

aaahfobg

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296208

Reference Citation

The crystal structure and related material properties of Mg6Al7Au16 were obtained from the Materials Project database (MP-ID: mp-3296208, 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_Mg6Al7Au16
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   8.94321850
_cell_length_b   8.94321885
_cell_length_c   8.94321850
_cell_angle_alpha   120.00000225
_cell_angle_beta   90.00000000
_cell_angle_gamma   120.00000225
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg6Al7Au16
_chemical_formula_sum   'Mg6 Al7 Au16'
_cell_volume   505.78566285
_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  0.28739179  1.00000000  0.28739179  1.0
  Mg  Mg1  1  0.28739179  0.57478258  0.28739179  1.0
  Mg  Mg2  1  0.71260921  0.00000000  0.28739179  1.0
  Mg  Mg3  1  0.71260821  0.00000000  0.71260821  1.0
  Mg  Mg4  1  0.28739179  0.00000000  0.71260921  1.0
  Mg  Mg5  1  0.71260921  0.42521642  0.71260921  1.0
  Al  Al6  1  0.00000000  0.00000000  0.00000000  1.0
  Al  Al7  1  0.50000000  0.00000000  0.00000000  1.0
  Al  Al8  1  0.00000000  0.50000000  0.00000000  1.0
  Al  Al9  1  0.50000000  0.50000000  0.00000000  1.0
  Al  Al10  1  0.00000000  0.00000000  0.50000000  1.0
  Al  Al11  1  0.00000000  0.50000000  0.50000000  1.0
  Al  Al12  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au13  1  0.65300822  0.30601544  0.95902267  1.0
  Au  Au14  1  0.88104682  0.76209363  0.11895418  1.0
  Au  Au15  1  0.35686155  0.23790737  0.11895418  1.0
  Au  Au16  1  0.88104682  0.23790737  0.11895418  1.0
  Au  Au17  1  0.65300822  0.30601544  0.34699278  1.0
  Au  Au18  1  0.65300822  0.69398556  0.34699278  1.0
  Au  Au19  1  0.04097833  0.69398556  0.34699278  1.0
  Au  Au20  1  0.11895418  0.23790737  0.35686155  1.0
  Au  Au21  1  0.88104682  0.76209363  0.64313945  1.0
  Au  Au22  1  0.95902267  0.30601544  0.65300822  1.0
  Au  Au23  1  0.34699278  0.30601544  0.65300822  1.0
  Au  Au24  1  0.34699278  0.69398556  0.65300822  1.0
  Au  Au25  1  0.11895418  0.23790737  0.88104682  1.0
  Au  Au26  1  0.11895418  0.76209363  0.88104682  1.0
  Au  Au27  1  0.64313945  0.76209363  0.88104682  1.0
  Au  Au28  1  0.34699278  0.69398556  0.04097833  1.0

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