GaAu

Traditional Materials TRA

MP-ID: mp-30379 · Space group: Pnma (#62)

Materials Project API

Basic Information

Formula

GaAu

MP-ID

mp-30379

Elements

Sites

Density

12.4194

g/cm³

Volume

142.63

Å³

Cell a

3.6420

Cell b

6.2573

Cell c

6.2588

α Angle

90.00

β Angle

90.00

γ Angle

90.00

Space Group

Pnma

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
20.07	4.4251	15.5	(0,1,1)
28.35	3.1478	68.7	(1,0,1)
28.52	3.1294	14.5	(0,0,2)
28.53	3.1287	34.7	(0,2,0)
31.82	2.8120	15.0	(1,1,1)
31.98	2.7989	7.8	(0,1,2)
37.91	2.3732	6.9	(1,2,0)
40.65	2.2192	65.7	(1,1,2)
40.66	2.2190	100.0	(1,2,1)
40.78	2.2126	33.2	(0,2,2)
45.85	1.9792	30.0	(0,1,3)
45.86	1.9788	16.3	(0,3,1)
50.09	1.8210	24.2	(2,0,0)
50.41	1.8103	14.2	(1,0,3)
52.74	1.7358	2.0	(0,2,3)
54.49	1.6840	2.4	(2,1,1)
58.66	1.5739	4.1	(2,0,2)
58.66	1.5738	9.7	(2,2,0)
58.95	1.5668	5.6	(1,3,2)
59.05	1.5643	6.8	(0,4,0)
60.67	1.5264	2.4	(2,1,2)
61.04	1.5180	1.1	(0,1,4)
61.06	1.5176	1.1	(0,4,1)
63.02	1.4750	10.0	(0,3,3)

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Energy Properties

Formation Energy/atom

-0.23084

eV/atom

Energy/atom

-31.24471

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-31.2447

eV/atom

Volume/atom

17.83

Å³

c/a Ratio

1.7185

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 · 0.500

Element Family

N/A

Solute Fraction

0.500

Interstitial Fraction

0.000

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.624

Family

Binary Alloy

Matrix Element

Ga · 0.500

Related Tasks

Related computation task IDs (5)

aaadmllk aaadstyh aaaempjf aaaeuunp aaafssnz

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-30379

Reference Citation

The crystal structure and related material properties of GaAu were obtained from the Materials Project database (MP-ID: mp-30379, 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_GaAu
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   3.64196013
_cell_length_b   6.25732029
_cell_length_c   6.25878973
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   GaAu
_chemical_formula_sum   'Ga4 Au4'
_cell_volume   142.63100223
_cell_formula_units_Z   4
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  0.67939137  0.92416307  1.0
  Ga  Ga1  1  0.75000000  0.32060863  0.07583693  1.0
  Ga  Ga2  1  0.25000000  0.17939137  0.57583693  1.0
  Ga  Ga3  1  0.75000000  0.82060863  0.42416307  1.0
  Au  Au4  1  0.25000000  0.50487208  0.31234692  1.0
  Au  Au5  1  0.75000000  0.49512792  0.68765308  1.0
  Au  Au6  1  0.25000000  0.00487308  0.18765308  1.0
  Au  Au7  1  0.75000000  0.99512792  0.81234692  1.0

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