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Rb12Au5Cl2

Alexandria ALEX

Alex-ID: agm005652852 · Space group: C2/m (#12)

Basic Information

Formula
Rb12Au5Cl2
Alex-ID
agm005652852
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
967.90
ų
Cell a
9.2416
Å
Cell b
10.8547
Å
Cell c
11.1010
Å
α angle
104.58
°
β angle
90.00
°
γ angle
115.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb12Au5Cl2
Rb
12.00 · 63.2%
Au
5.00 · 26.3%
Cl
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0612
eV/atom
Formation energy
-0.5814
eV/atom
Corrected total energy
-41.5520
eV
Raw total energy
-41.5520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.7099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_285_spg12

Decomposition

Rb5Au3 Rb RbCl

Computed at

2023-06-23 05:09:34.602803

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: agm005652852).

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 agm005652852
data_agm005652852
_cell_length_a     9.24162
_cell_length_b     10.85474
_cell_length_c     11.10101
_cell_angle_alpha  104.57627
_cell_angle_beta   90.00000
_cell_angle_gamma  115.19468
_cell_volume       967.90369
_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 0.98386 0.96772 0.19324 1.00000
  Rb2 Rb 0.08993 0.64975 0.90123 1.00000
  Rb3 Rb 0.55982 0.64975 0.90123 1.00000
  Rb4 Rb 0.10029 0.70342 0.43400 1.00000
  Rb5 Rb 0.60313 0.70342 0.43400 1.00000
  Rb6 Rb 0.49801 0.99601 0.77284 1.00000
  Rb7 Rb 0.50199 0.00399 0.22716 1.00000
  Rb8 Rb 0.89971 0.29658 0.56600 1.00000
  Rb9 Rb 0.39687 0.29658 0.56600 1.00000
  Rb10 Rb 0.91007 0.35025 0.09877 1.00000
  Rb11 Rb 0.44018 0.35025 0.09877 1.00000
  Rb12 Rb 0.01614 0.03228 0.80676 1.00000
  Au1 Au 0.30088 0.60177 0.64530 1.00000
  Au2 Au 0.31440 0.62880 0.15693 1.00000
  Au3 Au 0.00000 0.00000 0.50000 1.00000
  Au4 Au 0.68560 0.37120 0.84307 1.00000
  Au5 Au 0.69912 0.39823 0.35470 1.00000
  Cl1 Cl 0.74247 0.00000 0.00000 1.00000
  Cl2 Cl 0.25753 0.00000 0.00000 1.00000
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