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Ga3Rh4Au

Alexandria ALEX

Alex-ID: agm006070643 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ga3Rh4Au
Alex-ID
agm006070643
Elements
3
Sites
16
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
234.19
ų
Cell a
4.2871
Å
Cell b
6.3715
Å
Cell c
8.5734
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ga3Rh4Au
Au
2.00 · 12.5%
Rh
8.00 · 50.0%
Ga
6.00 · 37.5%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-0.4760
eV/atom
Corrected total energy
-91.1584
eV
Raw total energy
-91.1584
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0190
eV
DOS at Fermi level
13.6963
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C4_767_spg123

Decomposition

Ga4Rh5Au Ga3Rh5 Au

Computed at

2023-09-24 23:14:21.927415

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006070643).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX 
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data 
# CIF generated by HEAS from Alexandria entry agm006070643
data_agm006070643
_cell_length_a     4.28713
_cell_length_b     6.37145
_cell_length_c     8.57344
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       234.18583
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Au1 Au 0.00000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.76810 0.00000 1.00000
  Rh2 Rh 0.50000 0.76810 0.50000 1.00000
  Rh3 Rh 0.50000 0.23190 0.00000 1.00000
  Rh4 Rh 0.50000 0.23190 0.50000 1.00000
  Rh5 Rh 0.00019 0.76811 0.75000 1.00000
  Rh6 Rh 0.99981 0.76811 0.25000 1.00000
  Rh7 Rh 0.99981 0.23189 0.25000 1.00000
  Rh8 Rh 0.00019 0.23189 0.75000 1.00000
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ga2 Ga 0.00000 0.00000 0.50000 1.00000
  Ga3 Ga 0.50018 0.00000 0.75000 1.00000
  Ga4 Ga 0.49982 0.00000 0.25000 1.00000
  Ga5 Ga 0.49992 0.50000 0.75000 1.00000
  Ga6 Ga 0.50008 0.50000 0.25000 1.00000
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