GaAu2
Traditional Materials TRAMP-ID: mp-30380 · Space group: Cmc2_1 (#36)
Basic Information
Formula
GaAu2
MP-ID
mp-30380
Elements
2
Sites
12
Density
14.9192
g/cm³
Volume
206.42
ų
Cell a
3.3600
Å
Cell b
6.8699
Å
Cell c
9.0992
Å
α Angle
90.00
°
β Angle
100.64
°
γ Angle
90.00
°
Space Group
Cmc2_1
Point Group
mm2
Crystal System
Orthorhombic
Bravais Lattice
oC
Stability
No
Packing Fraction
-
X-ray Diffraction
Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å
Diffraction Peaks (Top 24)
| 2θ | d (Å) | I | hkl |
|---|---|---|---|
| 9.89 | 8.9428 | 2.5 | (0,0,1) |
| 16.27 | 5.4480 | 1.1 | (0,1,1) |
| 19.86 | 4.4714 | 3.1 | (0,0,2) |
| 23.74 | 3.7475 | 22.7 | (0,1,2) |
| 25.94 | 3.4350 | 9.5 | (0,2,0) |
| 27.82 | 3.2065 | 5.8 | (0,2,1) |
| 29.98 | 2.9809 | 6.4 | (0,0,3) |
| 30.02 | 2.9762 | 34.2 | (1,1,0) |
| 30.54 | 2.9271 | 2.9 | (1,0,1) |
| 32.75 | 2.7346 | 9.0 | (0,1,3) |
| 32.88 | 2.7240 | 4.8 | (0,2,2) |
| 33.27 | 2.6929 | 58.3 | (1,1,1) |
| 36.70 | 2.4490 | 35.7 | (1,0,2) |
| 37.79 | 2.3806 | 59.1 | (1,2,0) |
| 39.05 | 2.3068 | 100.0 | (1,1,2) |
| 40.05 | 2.2514 | 40.2 | (0,2,3) |
| 40.34 | 2.2357 | 24.3 | (0,0,4) |
| 40.49 | 2.2279 | 77.3 | (1,2,1) |
| 40.67 | 2.2184 | 50.6 | (0,3,1) |
| 42.52 | 2.1260 | 35.2 | (0,1,4) |
| 44.45 | 2.0382 | 29.9 | (0,3,2) |
| 45.49 | 1.9941 | 8.1 | (1,2,2) |
| 46.57 | 1.9502 | 10.6 | (1,1,3) |
| 48.37 | 1.8818 | 8.2 | (1,3,0) |
Energy Properties
Formation Energy/atom
-0.14677
eV/atom
Energy/atom
-37.68433
eV/atom
Energy above Hull
0.0071
eV/atom
Uncorrected Energy
-37.6843
eV/atom
Volume/atom
17.20
ų
c/a Ratio
2.7081
Electronic Properties
Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV
Magnetic Properties
Magnetic
Yes
Total Mag. Moment
0.0000
μB
Mag. Ordering
Unknown
Mag. Sites
0
Magnetization/Volume
0.000000
μB/ų
Elastic Properties
Elastic data not available
Feature Analysis
Composition Overview
Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Au · 0.667
Element Family
N/A
Solute Fraction
0.333
Interstitial Fraction
0.000
Traditional Material Features
ROM Blended-Feature Radar
Rating & Classification
Tier
A
Score
0.863
Family
Binary Alloy
Matrix Element
Au · 0.667
Related Tasks
Citation & References
Materials Project Page
https://materialsproject.org/materials/mp-30380
Reference Citation
The crystal structure and related material properties of GaAu2 were obtained from the Materials Project database (MP-ID: mp-30380, 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_GaAu2
_symmetry_space_group_name_H-M 'P 1'
_cell_length_a 3.35997519
_cell_length_b 6.86989368
_cell_length_c 9.09923822
_cell_angle_alpha 90.00000000
_cell_angle_beta 100.63952651
_cell_angle_gamma 90.00000000
_symmetry_Int_Tables_number 1
_chemical_formula_structural GaAu2
_chemical_formula_sum 'Ga4 Au8'
_cell_volume 206.42386201
_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 0.29033693 0.27453464 0.58067587 1.0
Ga Ga1 1 0.70966307 0.77453464 0.41932413 1.0
Ga Ga2 1 0.05909634 0.30499901 0.11819268 1.0
Ga Ga3 1 0.94090366 0.80499901 0.88180632 1.0
Au Au4 1 0.91334477 0.17735076 0.82668954 1.0
Au Au5 1 0.08665523 0.67735076 0.17331046 1.0
Au Au6 1 0.82962073 0.54979652 0.65924246 1.0
Au Au7 1 0.17037927 0.04979652 0.34075754 1.0
Au Au8 1 0.32283935 0.90455493 0.64567971 1.0
Au Au9 1 0.67716065 0.40455493 0.35432029 1.0
Au Au10 1 0.46445053 0.50076215 0.92890007 1.0
Au Au11 1 0.53554947 0.00076215 0.07109993 1.0
