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Rb4(AuCl4)3

Alexandria ALEX

Alex-ID: agm005583160 · Space group: Im-3 (#204)

Alexandria Database API

Basic Information

Formula
Rb4(AuCl4)3
Alex-ID
agm005583160
Elements
3
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
759.56
ų
Cell a
9.9555
Å
Cell b
9.9555
Å
Cell c
9.9555
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4(AuCl4)3
Rb
4.00 · 21.1%
Au
3.00 · 15.8%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-1.3888
eV/atom
Corrected total energy
-55.1354
eV
Raw total energy
-55.1354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.5968
Total magnetisation
1.2073
μB

Additional Information

Prototype ID

A3B4C12_68_spg204

Decomposition

RbAuCl3 RbAuCl4 RbCl

Computed at

2023-06-08 19:53:11.701774

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: agm005583160).

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 agm005583160
data_agm005583160
_cell_length_a     9.95545
_cell_length_b     9.95545
_cell_length_c     9.95546
_cell_angle_alpha  109.47121
_cell_angle_beta   109.47121
_cell_angle_gamma  109.47122
_cell_volume       759.55921
_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 0.50000 0.50000 0.50000 1.00000
  Rb2 Rb 0.50000 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.00000 0.50000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Au1 Au 0.50000 0.50000 0.00000 1.00000
  Au2 Au 0.00000 0.50000 0.50000 1.00000
  Au3 Au 0.50000 0.00000 0.50000 1.00000
  Cl1 Cl 0.14500 0.64586 0.79085 1.00000
  Cl2 Cl 0.85500 0.35414 0.20915 1.00000
  Cl3 Cl 0.14500 0.35414 0.49914 1.00000
  Cl4 Cl 0.35414 0.20915 0.85500 1.00000
  Cl5 Cl 0.79085 0.14500 0.64586 1.00000
  Cl6 Cl 0.50086 0.85500 0.64586 1.00000
  Cl7 Cl 0.64586 0.50086 0.85500 1.00000
  Cl8 Cl 0.20915 0.85500 0.35414 1.00000
  Cl9 Cl 0.85500 0.64586 0.50086 1.00000
  Cl10 Cl 0.64586 0.79085 0.14500 1.00000
  Cl11 Cl 0.49914 0.14500 0.35414 1.00000
  Cl12 Cl 0.35414 0.49914 0.14500 1.00000
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