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RbGa12Au7

Alexandria ALEX

Alex-ID: agm005784841 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
RbGa12Au7
Alex-ID
agm005784841
Elements
3
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
413.69
ų
Cell a
6.3824
Å
Cell b
8.9108
Å
Cell c
9.1686
Å
α angle
73.31
°
β angle
72.05
°
γ angle
111.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbGa12Au7
Rb
1.00 · 5.0%
Ga
12.00 · 60.0%
Au
7.00 · 35.0%

Energy & Stability

Energy above hull
0.0961
eV/atom
Formation energy
-0.1598
eV/atom
Corrected total energy
-63.4566
eV
Raw total energy
-63.4566
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0371
eV
DOS at Fermi level
7.3542
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_119_spg1

Decomposition

RbGa3 Ga2Au Rb(GaAu)4

Computed at

2023-07-15 21:26:11.433270

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: agm005784841).

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 agm005784841
data_agm005784841
_cell_length_a     6.38243
_cell_length_b     8.91082
_cell_length_c     9.16863
_cell_angle_alpha  73.31447
_cell_angle_beta   72.04832
_cell_angle_gamma  111.08862
_cell_volume       413.69275
_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 0.05125 0.99519 0.98338 1.00000
  Ga1 Ga 0.95659 0.54934 0.13380 1.00000
  Ga2 Ga 0.91497 0.77237 0.67622 1.00000
  Ga3 Ga 0.47187 0.35699 0.04746 1.00000
  Ga4 Ga 0.47901 0.84638 0.44497 1.00000
  Ga5 Ga 0.73266 0.67532 0.40662 1.00000
  Ga6 Ga 0.80825 0.35153 0.65444 1.00000
  Ga7 Ga 0.15240 0.60970 0.35583 1.00000
  Ga8 Ga 0.27916 0.32114 0.56469 1.00000
  Ga9 Ga 0.50539 0.11825 0.55566 1.00000
  Ga10 Ga 0.46857 0.77187 0.99690 1.00000
  Ga11 Ga 0.03503 0.16333 0.34945 1.00000
  Ga12 Ga 0.03253 0.41409 0.87304 1.00000
  Au1 Au 0.72473 0.20606 0.22629 1.00000
  Au2 Au 0.19286 0.93060 0.32069 1.00000
  Au3 Au 0.49834 0.47706 0.74407 1.00000
  Au4 Au 0.60533 0.10512 0.97996 1.00000
  Au5 Au 0.51799 0.54043 0.22511 1.00000
  Au6 Au 0.80639 0.03569 0.68496 1.00000
  Au7 Au 0.26669 0.75953 0.77643 1.00000
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