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Rb6Au3Cl

Alexandria ALEX

Alex-ID: agm005963523 · Space group: P2_1/c (#14)

Alexandria Database API

Basic Information

Formula
Rb6Au3Cl
Alex-ID
agm005963523
Elements
3
Sites
20
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
955.46
ų
Cell a
8.3062
Å
Cell b
9.2875
Å
Cell c
12.3903
Å
α angle
90.00
°
β angle
91.58
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6Au3Cl
Rb
12.00 · 60.0%
Au
6.00 · 30.0%
Cl
2.00 · 10.0%

Energy & Stability

Energy above hull
0.0617
eV/atom
Formation energy
-0.5814
eV/atom
Corrected total energy
-45.4101
eV
Raw total energy
-45.4101
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0106
eV
DOS at Fermi level
12.4247
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_308_spg14

Decomposition

Rb5Au3 RbCl

Computed at

2023-09-14 06:44:53

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: agm005963523).

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 agm005963523
data_agm005963523
_cell_length_a     8.30618
_cell_length_b     9.28746
_cell_length_c     12.39028
_cell_angle_alpha  90.00000
_cell_angle_beta   91.57978
_cell_angle_gamma  90.00000
_cell_volume       955.46403
_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 0.67809 0.17686 0.92090 1.00000
  Rb2 Rb 0.66557 0.18647 0.56824 1.00000
  Rb3 Rb 0.65027 0.44302 0.25808 1.00000
  Rb4 Rb 0.34973 0.55698 0.74192 1.00000
  Rb5 Rb 0.33443 0.81353 0.43176 1.00000
  Rb6 Rb 0.32191 0.82314 0.07910 1.00000
  Rb7 Rb 0.17809 0.32314 0.42090 1.00000
  Rb8 Rb 0.16557 0.31353 0.06824 1.00000
  Rb9 Rb 0.15027 0.05698 0.75808 1.00000
  Rb10 Rb 0.84973 0.94302 0.24192 1.00000
  Rb11 Rb 0.83443 0.68647 0.93176 1.00000
  Rb12 Rb 0.82191 0.67686 0.57910 1.00000
  Au1 Au 0.54638 0.89579 0.73776 1.00000
  Au2 Au 0.50000 0.50000 0.00000 1.00000
  Au3 Au 0.45362 0.10421 0.26224 1.00000
  Au4 Au 0.04638 0.60421 0.23776 1.00000
  Au5 Au 0.00000 0.00000 0.50000 1.00000
  Au6 Au 0.95362 0.39579 0.76224 1.00000
  Cl1 Cl 0.50000 0.50000 0.50000 1.00000
  Cl2 Cl 0.00000 0.00000 0.00000 1.00000
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