Ga3Au

Traditional Materials TRA

MP-ID: mp-983412 · Space group: Fm-3m (#225)

Materials Project API

Basic Information

Formula

Ga3Au

MP-ID

mp-983412

Elements

Sites

Density

9.0823

g/cm³

Volume

74.25

Å³

Cell a

4.7179

Cell b

4.7179

Cell c

4.7179

α Angle

60.00

β Angle

60.00

γ Angle

60.00

Space Group

Fm-3m

Point Group

m-3m

Crystal System

Cubic

Bravais Lattice

Stability

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 13)

2θ	d (Å)	I	hkl
23.09	3.8521	20.6	(1,1,1)
26.72	3.3360	11.0	(1,1,0)
38.15	2.3589	100.0	(2,1,1)
45.07	2.0117	11.4	(2,1,0)
47.19	1.9261	3.3	(2,2,2)
55.06	1.6680	17.1	(2,2,0)
60.48	1.5307	4.9	(3,2,2)
62.23	1.4919	4.5	(3,2,1)
68.95	1.3619	34.5	(3,3,2)
73.79	1.2840	3.8	(3,3,3)
81.63	1.1795	10.9	(4,2,2)
86.25	1.1278	4.1	(4,2,1)
87.78	1.1120	2.5	(4,3,3)

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Energy Properties

Formation Energy/atom

-0.02927

eV/atom

Energy/atom

-21.25759

eV/atom

Energy above Hull

0.1456

eV/atom

Uncorrected Energy

-3.1225

eV/atom

Volume/atom

18.56

Å³

c/a Ratio

1.0000

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0002

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

K_VRH

62.408

GPa

G_VRH

-19.550

GPa

Young's Modulus E

GPa

Poisson Ratio ν

Pugh Ratio K/G

-3.192

Vickers Hardness Est.

GPa

Ductility

Ductile

Anisotropy

1.053

Lame λ

75.441

GPa

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Ga · 0.750

Element Family

N/A

Solute Fraction

0.250

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Ga · 0.750

Related Tasks

Related computation task IDs (5)

aaadnyrs aaadwmer aaadynlq aaaetcpt aaafxfii

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-983412

Reference Citation

The crystal structure and related material properties of Ga3Au were obtained from the Materials Project database (MP-ID: mp-983412, 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_Ga3Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   4.71787726
_cell_length_b   4.71787726
_cell_length_c   4.71787726
_cell_angle_alpha   60.00000000
_cell_angle_beta   60.00000000
_cell_angle_gamma   60.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga3Au
_chemical_formula_sum   'Ga3 Au1'
_cell_volume   74.25486540
_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
  Ga  Ga0  1  0.25000000  0.25000000  0.25000000  1.0
  Ga  Ga1  1  0.75000000  0.75000000  0.75000000  1.0
  Ga  Ga2  1  0.50000000  0.50000000  0.50000000  1.0
  Au  Au3  1  0.00000000  0.00000000  0.00000000  1.0

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