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Ga2Au

Traditional Materials TRA

MP-ID: mp-1103431 · Space group: P2_1/c (#14)

Basic Information

Formula
Ga2Au
MP-ID
mp-1103431
Elements
2
Sites
12
Density
10.0777
g/cm³
Volume
221.73
ų
Cell a
9.7375
Å
Cell b
3.3465
Å
Cell c
7.0005
Å
α Angle
76.40
°
β Angle
90.00
°
γ Angle
90.00
°
Space Group
P2_1/c
Point Group
2/m
Crystal System
Monoclinic
Bravais Lattice
Monoclinic P
Stability
No
Packing Fraction
0.5240

X-ray Diffraction

Diffraction Pattern
X-axis: 2θ (°); Y-axis: relative intensity; CuKa ; λ=1.5406 Å
Diffraction Peaks (Top 24)
2θd (Å)Ihkl
22.45 3.9595 85.4 (2,0,1)
26.19 3.4021 22.5 (0,0,2)
27.42 3.2527 4.3 (0,1,0)
28.94 3.0851 18.0 (1,1,0)
28.99 3.0800 17.0 (1,1,1)
33.17 2.7012 3.3 (2,1,1)
33.34 2.6878 8.2 (0,1,2)
34.49 2.6002 81.7 (1,1,-1)
34.62 2.5909 94.6 (1,1,2)
36.92 2.4344 87.8 (4,0,0)
38.13 2.3600 39.5 (2,1,-1)
39.21 2.2976 10.8 (3,1,0)
39.25 2.2954 5.5 (3,1,1)
40.85 2.2090 4.0 (1,0,3)
42.74 2.1157 2.2 (0,1,-2)
43.62 2.0749 38.8 (3,1,-1)
43.73 2.0702 53.9 (3,1,2)
43.79 2.0674 5.7 (1,1,-2)
43.96 2.0597 10.1 (1,1,3)
44.04 2.0560 100.0 (2,0,3)
45.83 1.9798 10.5 (4,0,2)
46.60 1.9490 2.1 (4,1,0)
49.00 1.8592 2.2 (3,0,3)
50.59 1.8043 5.1 (4,1,2)
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Energy Properties

Formation Energy/atom
-0.09713
eV/atom
Energy/atom
-24.58730
eV/atom
Energy above Hull
0.1360
eV/atom
Uncorrected Energy
-3.2121
eV/atom
Volume/atom
18.48
ų
c/a Ratio
-

Electronic Properties

Metallic
Metal
Band Gap
0
eV
Direct Gap
No
CBM
N/A
eV

Magnetic Properties

Magnetic
No
Total Mag. Moment
0.0013
μB
Mag. Ordering
NM
Mag. Sites
0
Magnetization/Volume
0.000010
μB/ų

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)
Composition Info
Major / Matrix Element
Ga · 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
0.612
Family
Binary Alloy
Matrix Element
Ga · 0.667

Related Tasks

Related computation task IDs (2)

Citation & References

Materials Project Page
https://materialsproject.org/materials/mp-1103431
Reference Citation

The crystal structure and related material properties of Ga2Au were obtained from the Materials Project database (MP-ID: mp-1103431, 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

BibTeX
@article{Horton2025,
  author  = {Horton, Matthew K. and Huck, Patrick and Yang, Ruo Xi and Munro, Jason M. and Dwaraknath, Shyam and Ganose, Alex M. and Kingsbury, Ryan S. and Wen, Mingjian and Shen, Jimmy X. and Mathis, Tyler S. and Kaplan, Aaron D. and Berket, Karlo and Riebesell, Janosh and George, Janine and Rosen, Andrew S. and Spotte-Smith, Evan W. C. and McDermott, Matthew J. and Cohen, Orion A. and Dunn, Alex and Kuner, Matthew C. and Rignanese, Gian-Marco and Petretto, Guido and Waroquiers, David and Griffin, Sinead M. and Neaton, Jeffrey B. and Chrzan, Daryl C. and Asta, Mark and Hautier, Geoffroy and Cholia, Shreyas and Ceder, Gerbrand and Ong, Shyue Ping and Jain, Anubhav and Persson, Kristin A.},
  title   = {Accelerated data-driven materials science with the Materials Project},
  journal = {Nature Materials},
  year    = {2025},
  volume  = {24},
  number  = {10},
  pages   = {1522--1532},
  month   = {oct},
  doi     = {10.1038/s41563-025-02272-0},
  issn    = {1476-4660},
  url     = {https://doi.org/10.1038/s41563-025-02272-0},
  abstract = {The Materials Project was launched formally in 2011 to drive materials discovery forwards through high-throughput computation and open data. More than a decade later, the Materials Project has become an indispensable tool used by more than 600,000 materials researchers around the world. This Perspective describes how the Materials Project, as a data platform and a software ecosystem, has helped to shape research in data-driven materials science. We cover how sustainable software and computational methods have accelerated materials design while becoming more open source and collaborative in nature. Next, we present cases where the Materials Project was used to understand and discover functional materials. We then describe our efforts to meet the needs of an expanding user base, through technical infrastructure updates ranging from data architecture and cloud resources to interactive web applications. Finally, we discuss opportunities to better aid the research community, with the vision that more accessible and easy-to-understand materials data will result in democratized materials knowledge and an increasingly collaborative community.}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# generated using pymatgen
data_Ga2Au
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   9.73748600
_cell_length_b   3.34650900
_cell_length_c   7.00053132
_cell_angle_alpha   76.40089028
_cell_angle_beta   90.00000000
_cell_angle_gamma   90.00000000
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Ga2Au
_chemical_formula_sum   'Ga8 Au4'
_cell_volume   221.72788698
_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  0.87441400  0.99371900  0.40778600  1.0
  Ga  Ga1  1  0.37441400  0.00628100  0.09221400  1.0
  Ga  Ga2  1  0.12558600  0.00628100  0.59221400  1.0
  Ga  Ga3  1  0.62558600  0.99371900  0.90778600  1.0
  Ga  Ga4  1  0.12559000  0.35139200  0.93983900  1.0
  Ga  Ga5  1  0.62559000  0.64860800  0.56016100  1.0
  Ga  Ga6  1  0.87441000  0.64860800  0.06016100  1.0
  Ga  Ga7  1  0.37441000  0.35139200  0.43983900  1.0
  Au  Au8  1  0.87851900  0.31798200  0.73904300  1.0
  Au  Au9  1  0.37851900  0.68201800  0.76095700  1.0
  Au  Au10  1  0.12148100  0.68201800  0.26095700  1.0
  Au  Au11  1  0.62148100  0.31798200  0.23904300  1.0
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