Sc3Al3Zn2Au

High-Entropy Materials HEA

MP-ID: mp-3292567 · Space group: P-62m (#189)

Materials Project API

Basic Information

Formula

Sc3Al3Zn2Au

MP-ID

mp-3292567

Elements

Sites

Density

5.6003

g/cm³

Volume

322.36

Å³

Cell a

6.7326

Cell b

6.7326

Cell c

8.2119

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
15.20	5.8306	39.6	(1,0,-1,0)
21.64	4.1060	5.0	(0,0,0,2)
26.48	3.3663	55.7	(2,-1,-1,0)
26.55	3.3571	67.8	(1,0,-1,2)
30.67	2.9153	22.1	(2,0,-2,0)
34.45	2.6032	14.6	(2,-1,-1,2)
37.85	2.3771	100.0	(2,0,-2,2)
40.95	2.2038	9.9	(3,-1,-2,0)
44.11	2.0530	21.2	(0,0,0,4)
46.74	1.9435	27.3	(3,0,-3,0)
46.78	1.9418	54.5	(3,-1,-2,2)
46.92	1.9365	5.3	(1,0,-1,4)
52.06	1.7567	1.1	(3,0,-3,2)
52.19	1.7528	18.0	(2,-1,-1,4)
54.52	1.6832	13.9	(4,-2,-2,0)
54.68	1.6785	8.5	(2,0,-2,4)
56.94	1.6171	3.8	(4,-1,-3,0)
59.34	1.5574	2.8	(4,-2,-2,2)
61.64	1.5046	14.1	(4,-1,-3,2)
61.76	1.5022	5.9	(3,-1,-2,4)
63.86	1.4577	3.6	(4,0,-4,0)
66.22	1.4114	18.8	(3,0,-3,4)
68.28	1.3737	4.9	(4,0,-4,2)
70.39	1.3376	2.6	(5,-2,-3,0)

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Energy Properties

Formation Energy/atom

-0.61328

eV/atom

Energy/atom

-14.25749

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-14.2575

eV/atom

Volume/atom

17.91

Å³

c/a Ratio

1.2197

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0006

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

Sc · 0.333

Element Family

3d-TM

Solute Fraction

0.667

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.3108

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

10.8979

J/mol·K

Ω Parameter

0.3699

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

7.389%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3413

smaller = more stable mixing

VEC

5.889

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-35.890

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfirf

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3292567

Reference Citation

The crystal structure and related material properties of Sc3Al3Zn2Au were obtained from the Materials Project database (MP-ID: mp-3292567, 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_Sc3Al3Zn2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.73260403
_cell_length_b   6.73260404
_cell_length_c   8.21193478
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999994
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Al3Zn2Au
_chemical_formula_sum   'Sc6 Al6 Zn4 Au2'
_cell_volume   322.36083349
_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
  Sc  Sc0  1  0.57428039  0.99990384  0.75000000  1.0
  Sc  Sc1  1  0.00009616  0.57437655  0.75000000  1.0
  Sc  Sc2  1  0.42562345  0.42571961  0.75000000  1.0
  Sc  Sc3  1  0.99990384  0.57428039  0.25000000  1.0
  Sc  Sc4  1  0.57437655  0.00009616  0.25000000  1.0
  Sc  Sc5  1  0.42571961  0.42562345  0.25000000  1.0
  Al  Al6  1  0.75306554  0.75306554  0.00000000  1.0
  Al  Al7  1  0.24693446  0.00000000  0.00000000  1.0
  Al  Al8  1  0.00000000  0.24693446  0.00000000  1.0
  Al  Al9  1  0.75306554  0.75306554  0.50000000  1.0
  Al  Al10  1  0.24693446  0.00000000  0.50000000  1.0
  Al  Al11  1  0.00000000  0.24693446  0.50000000  1.0
  Zn  Zn12  1  0.66666700  0.33333300  0.99992222  1.0
  Zn  Zn13  1  0.66666700  0.33333300  0.50007778  1.0
  Zn  Zn14  1  0.33333300  0.66666700  0.49992222  1.0
  Zn  Zn15  1  0.33333300  0.66666700  0.00007778  1.0
  Au  Au16  1  0.00000000  0.00000000  0.75000000  1.0
  Au  Au17  1  0.00000000  0.00000000  0.25000000  1.0

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