Sc3Al3GaAu2

High-Entropy Materials HEA

MP-ID: mp-3296101 · Space group: P-6 (#174)

Materials Project API

Basic Information

Formula

Sc3Al3GaAu2

MP-ID

mp-3296101

Elements

Sites

Density

6.8707

g/cm³

Volume

328.43

Å³

Cell a

6.8024

Cell b

6.8024

Cell c

8.1958

α Angle

90.00

β Angle

90.00

γ Angle

120.00

Space Group

P-6

Point Group

-6

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
15.04	5.8911	33.5	(1,0,-1,0)
26.20	3.4012	100.0	(2,-1,-1,0)
26.50	3.3641	36.2	(0,1,-1,2)
26.50	3.3641	72.3	(1,0,-1,2)
30.34	2.9455	12.9	(2,0,-2,0)
34.26	2.6172	18.6	(2,-1,-1,2)
37.61	2.3918	75.9	(2,0,-2,2)
37.61	2.3918	38.0	(2,-2,0,2)
40.51	2.2266	11.0	(3,-1,-2,0)
44.20	2.0490	25.6	(0,0,0,4)
46.23	1.9637	26.9	(3,0,-3,0)
46.23	1.9637	13.4	(3,-3,0,0)
46.41	1.9565	75.3	(3,-1,-2,2)
46.95	1.9352	4.3	(1,0,-1,4)
52.11	1.7551	10.7	(1,1,-2,4)
52.11	1.7551	21.4	(2,-1,-1,4)
53.91	1.7006	14.1	(2,2,-4,0)
53.91	1.7006	7.1	(4,-2,-2,0)
54.56	1.6820	1.6	(0,2,-2,4)
54.56	1.6820	3.3	(2,0,-2,4)
56.31	1.6339	1.2	(1,3,-4,0)
56.31	1.6339	2.4	(4,-1,-3,0)
61.06	1.5177	4.6	(1,3,-4,2)
61.06	1.5177	17.8	(4,-1,-3,2)

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Energy Properties

Formation Energy/atom

-0.79907

eV/atom

Energy/atom

-19.35512

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-19.3551

eV/atom

Volume/atom

18.25

Å³

c/a Ratio

1.2048

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0012

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

0.2958

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

6.575%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.4430

smaller = more stable mixing

VEC

4.778

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-45.926

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9455

SS Former

Phase Tendency

Related Tasks

Related computation task IDs (1)

aaahfnxd

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3296101

Reference Citation

The crystal structure and related material properties of Sc3Al3GaAu2 were obtained from the Materials Project database (MP-ID: mp-3296101, 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_Sc3Al3GaAu2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   6.80241033
_cell_length_b   6.80241094
_cell_length_c   8.19579542
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999236
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Sc3Al3GaAu2
_chemical_formula_sum   'Sc6 Al6 Ga2 Au4'
_cell_volume   328.43351198
_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  0.57802389  0.00154965  0.75000000  1.0
  Sc  Sc1  1  0.99845035  0.57647424  0.75000000  1.0
  Sc  Sc2  1  0.42352576  0.42197611  0.75000000  1.0
  Sc  Sc3  1  0.99828656  0.57632121  0.25000000  1.0
  Sc  Sc4  1  0.57803465  0.00171344  0.25000000  1.0
  Sc  Sc5  1  0.42367879  0.42196535  0.25000000  1.0
  Al  Al6  1  0.75108964  0.75718094  0.00000269  1.0
  Al  Al7  1  0.24281906  0.99390871  0.00000269  1.0
  Al  Al8  1  0.00609129  0.24891036  0.00000269  1.0
  Al  Al9  1  0.75108964  0.75718094  0.49999731  1.0
  Al  Al10  1  0.24281906  0.99390871  0.49999731  1.0
  Al  Al11  1  0.00609129  0.24891036  0.49999731  1.0
  Ga  Ga12  1  0.66666700  0.33333300  0.99977387  1.0
  Ga  Ga13  1  0.66666700  0.33333300  0.50022613  1.0
  Au  Au14  1  0.00000000  0.00000000  0.75000000  1.0
  Au  Au15  1  0.00000000  0.00000000  0.25000000  1.0
  Au  Au16  1  0.33333300  0.66666700  0.49994935  1.0
  Au  Au17  1  0.33333300  0.66666700  0.00005065  1.0

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