In(GaAu)2

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-1080559 · Space group: P6_3/mmc (#194)

Materials Project API

Basic Information

Formula

In(GaAu)2

MP-ID

mp-1080559

Elements

Sites

Density

10.6467

g/cm³

Volume

202.20

Å³

Cell a

4.2392

Cell b

4.2392

Cell c

12.9917

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
13.63	6.4959	7.3	(0,0,0,2)
24.24	3.6713	15.8	(1,0,-1,0)
24.24	3.6713	7.9	(1,-1,0,0)
25.21	3.5329	53.6	(1,0,-1,1)
25.21	3.5329	26.8	(1,-1,0,1)
27.46	3.2479	17.1	(0,0,0,4)
27.92	3.1961	27.1	(1,0,-1,2)
31.96	2.8004	3.6	(1,0,-1,3)
36.95	2.4326	43.3	(1,0,-1,4)
36.95	2.4326	21.7	(1,-1,0,4)
42.63	2.1209	86.3	(1,0,-1,5)
42.66	2.1196	100.0	(2,-1,-1,0)
44.99	2.0151	2.3	(2,-1,-1,2)
48.83	1.8651	4.8	(1,0,-1,6)
48.83	1.8651	2.4	(1,-1,0,6)
49.67	1.8356	3.6	(2,0,-2,0)
50.19	1.8176	13.1	(2,0,-2,1)
51.48	1.7751	19.3	(2,-1,-1,4)
51.75	1.7665	3.1	(2,0,-2,2)
51.75	1.7665	1.6	(2,-2,0,2)
55.48	1.6563	3.1	(1,0,-1,7)
56.68	1.6240	2.9	(0,0,0,8)
57.69	1.5981	11.8	(2,0,-2,4)
57.69	1.5981	5.9	(2,-2,0,4)

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Energy Properties

Formation Energy/atom

-0.27031

eV/atom

Energy/atom

-29.59712

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-29.5971

eV/atom

Volume/atom

20.22

Å³

c/a Ratio

3.0647

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

Ga · 0.400

Element Family

PostTransition-Noble

Solute Fraction

0.600

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

1.0549

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

8.7706

J/mol·K

Ω Parameter

0.3136

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

8.078%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.3627

smaller = more stable mixing

VEC

6.200

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-20.747

kJ/mol; negative = exothermic mixing

Entropy Norm

0.9602

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.468

Family

Ga-rich Multi-Component

Matrix Element

Ga · 0.400

Related Tasks

Related computation task IDs (5)

aaadmxlz aaadsxpw aaaemukb aaaetyzo aaafcfvm

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-1080559

Reference Citation

The crystal structure and related material properties of In(GaAu)2 were obtained from the Materials Project database (MP-ID: mp-1080559, 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_In(GaAu)2
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.23922405
_cell_length_b   4.23922405
_cell_length_c   12.99174073
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   119.99999335
_symmetry_Int_Tables_number   1
_chemical_formula_structural   In(GaAu)2
_chemical_formula_sum   'In2 Ga4 Au4'
_cell_volume   202.19515615
_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
  In  In0  1  -0.00000000  -0.00000000  0.25000000  1.0
  In  In1  1  -0.00000000  -0.00000000  0.75000000  1.0
  Ga  Ga2  1  0.33333300  0.66666700  0.93602833  1.0
  Ga  Ga3  1  0.66666700  0.33333300  0.06397167  1.0
  Ga  Ga4  1  0.66666700  0.33333300  0.43602833  1.0
  Ga  Ga5  1  0.33333300  0.66666700  0.56397167  1.0
  Au  Au6  1  0.33333300  0.66666700  0.36244785  1.0
  Au  Au7  1  0.66666700  0.33333300  0.63755215  1.0
  Au  Au8  1  0.66666700  0.33333300  0.86244785  1.0
  Au  Au9  1  0.33333300  0.66666700  0.13755215  1.0

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