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RbGa3Au

Alexandria ALEX

Alex-ID: agm005779221 · Space group: I4mm (#107)

Basic Information

Formula
RbGa3Au
Alex-ID
agm005779221
Elements
3
Sites
5
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
120.08
ų
Cell a
4.6688
Å
Cell b
4.6707
Å
Cell c
6.4175
Å
α angle
68.70
°
β angle
68.71
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa3Au
Rb
1.00 · 20.0%
Ga
3.00 · 60.0%
Au
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.1796
eV/atom
Corrected total energy
-14.2308
eV
Raw total energy
-14.2308
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9843
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_4_spg107

Decomposition

RbGaAu RbGa3 Rb(GaAu)4

Computed at

2023-07-07 15:50:47.525605

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: agm005779221).

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 agm005779221
data_agm005779221
_cell_length_a     4.66876
_cell_length_b     4.67066
_cell_length_c     6.41754
_cell_angle_alpha  68.70268
_cell_angle_beta   68.71197
_cell_angle_gamma  89.98518
_cell_volume       120.08452
_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
  Rb1 Rb 0.39929 0.20271 0.90661 1.00000
  Ga1 Ga 0.65096 0.95451 0.40353 1.00000
  Ga2 Ga 0.15092 0.45441 0.40355 1.00000
  Ga3 Ga 0.77923 0.58277 0.14656 1.00000
  Au1 Au 0.02737 0.83078 0.65088 1.00000
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