Mg(Al2Au5)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3292754 · Space group: Pnnm (#58)

Materials Project API

Basic Information

Formula

Mg(Al2Au5)2

MP-ID

mp-3292754

Elements

Sites

Density

13.9839

g/cm³

Volume

499.18

Å³

Cell a

3.1955

Cell b

8.9869

Cell c

17.3828

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnnm

Point Group

mmm

Crystal System

Orthorhombic

Bravais Lattice

Stability

Yes

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
14.18	6.2476	1.5	(0,1,2)
19.76	4.4934	21.6	(0,2,0)
25.08	3.5508	2.2	(0,2,3)
27.51	3.2424	47.6	(0,1,5)
29.67	3.0108	48.9	(1,1,0)
31.59	2.8321	9.3	(0,3,2)
33.54	2.6717	10.7	(1,1,3)
36.00	2.4946	7.3	(1,2,2)
38.26	2.3526	100.0	(1,0,5)
39.72	2.2694	75.1	(0,3,5)
40.14	2.2467	16.4	(0,4,0)
41.31	2.1855	79.6	(1,3,0)
41.55	2.1734	11.9	(0,2,7)
42.82	2.1120	12.2	(0,1,8)
43.19	2.0948	9.0	(0,4,3)
43.42	2.0843	10.2	(1,2,5)
44.30	2.0448	3.5	(1,3,3)
47.46	1.9157	6.1	(1,1,7)
50.77	1.7981	3.2	(1,4,2)
51.95	1.7601	1.4	(0,5,2)
52.65	1.7383	11.5	(0,0,10)
55.04	1.6684	8.4	(1,2,8)
56.06	1.6406	4.9	(1,3,7)
56.65	1.6248	19.5	(1,4,5)

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Energy Properties

Formation Energy/atom

-0.36941

eV/atom

Energy/atom

-36.16590

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-36.1659

eV/atom

Volume/atom

16.64

Å³

c/a Ratio

5.4398

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0047

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

Au · 0.667

Element Family

5d-TM

Solute Fraction

0.333

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8033

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

6.6788

J/mol·K

Ω Parameter

0.2715

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

2.822%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4718

smaller = more stable mixing

VEC

8.267

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-29.562

kJ/mol; negative = exothermic mixing

Entropy Norm

0.7312

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.812

Family

Au-rich Multi-Component

Matrix Element

Au · 0.667

Related Tasks

Related computation task IDs (1)

aaahfiyk

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292754

Reference Citation

The crystal structure and related material properties of Mg(Al2Au5)2 were obtained from the Materials Project database (MP-ID: mp-3292754, 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_Mg(Al2Au5)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.19546099
_cell_length_b   8.98688207
_cell_length_c   17.38276776
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Mg(Al2Au5)2
_chemical_formula_sum   'Mg2 Al8 Au20'
_cell_volume   499.18495828
_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  0.00000000  0.00000000  0.00000000  1.0
  Mg  Mg1  1  0.50000000  0.50000000  0.50000000  1.0
  Al  Al2  1  0.00000000  0.97395871  0.20044345  1.0
  Al  Al3  1  0.00000000  0.02604129  0.79955655  1.0
  Al  Al4  1  0.50000000  0.47395871  0.29955655  1.0
  Al  Al5  1  0.50000000  0.52604129  0.70044345  1.0
  Al  Al6  1  0.00000000  0.03035631  0.40399798  1.0
  Al  Al7  1  0.00000000  0.96964369  0.59600202  1.0
  Al  Al8  1  0.50000000  0.53035631  0.09600202  1.0
  Al  Al9  1  0.50000000  0.46964369  0.90399798  1.0
  Au  Au10  1  0.00000000  0.34185625  0.01463808  1.0
  Au  Au11  1  0.00000000  0.65814375  0.98536192  1.0
  Au  Au12  1  0.50000000  0.84185625  0.48536192  1.0
  Au  Au13  1  0.50000000  0.15814375  0.51463808  1.0
  Au  Au14  1  0.00000000  0.37017015  0.18476667  1.0
  Au  Au15  1  0.00000000  0.62982985  0.81523333  1.0
  Au  Au16  1  0.50000000  0.87017015  0.31523333  1.0
  Au  Au17  1  0.50000000  0.12982985  0.68476667  1.0
  Au  Au18  1  0.00000000  0.32224341  0.40095895  1.0
  Au  Au19  1  0.00000000  0.67775659  0.59904105  1.0
  Au  Au20  1  0.50000000  0.82224341  0.09904105  1.0
  Au  Au21  1  0.50000000  0.17775659  0.90095895  1.0
  Au  Au22  1  0.00000000  0.36404897  0.61255069  1.0
  Au  Au23  1  0.00000000  0.63595103  0.38744931  1.0
  Au  Au24  1  0.50000000  0.86404897  0.88744931  1.0
  Au  Au25  1  0.50000000  0.13595103  0.11255069  1.0
  Au  Au26  1  0.00000000  0.32857918  0.78316707  1.0
  Au  Au27  1  0.00000000  0.67142082  0.21683293  1.0
  Au  Au28  1  0.50000000  0.82857918  0.71683293  1.0
  Au  Au29  1  0.50000000  0.17142082  0.28316707  1.0

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