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Rb5Ga2Au5

Alexandria ALEX

Alex-ID: agm005654562 · Space group: C2/m (#12)

Basic Information

Formula
Rb5Ga2Au5
Alex-ID
agm005654562
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
396.48
ų
Cell a
5.9920
Å
Cell b
5.6876
Å
Cell c
14.0958
Å
α angle
88.93
°
β angle
77.73
°
γ angle
58.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Ga2Au5
Rb
5.00 · 41.7%
Ga
2.00 · 16.7%
Au
5.00 · 41.7%

Energy & Stability

Energy above hull
0.1154
eV/atom
Formation energy
-0.1808
eV/atom
Corrected total energy
-29.4534
eV
Raw total energy
-29.4534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
4.1506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_60_spg166

Decomposition

RbGaAu RbAu

Computed at

2023-06-19 00:12:11.288372

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: agm005654562).

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 agm005654562
data_agm005654562
_cell_length_a     5.99200
_cell_length_b     5.68761
_cell_length_c     14.09578
_cell_angle_alpha  88.92626
_cell_angle_beta   77.72752
_cell_angle_gamma  58.21321
_cell_volume       396.48260
_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 0.00000 0.50000 0.50000 1.00000
  Rb2 Rb 0.61885 0.69304 0.06927 1.00000
  Rb3 Rb 0.43591 0.79113 0.33704 1.00000
  Rb4 Rb 0.56409 0.20887 0.66296 1.00000
  Rb5 Rb 0.38115 0.30696 0.93073 1.00000
  Ga1 Ga 0.11605 0.96202 0.80588 1.00000
  Ga2 Ga 0.88395 0.03798 0.19412 1.00000
  Au1 Au 0.74311 0.12685 0.38694 1.00000
  Au2 Au 0.84713 0.50814 0.79760 1.00000
  Au3 Au 0.15287 0.49186 0.20240 1.00000
  Au4 Au 0.25689 0.87315 0.61306 1.00000
  Au5 Au 0.00000 0.00000 0.00000 1.00000
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