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RbAuCl3

Alexandria ALEX

Alex-ID: agm005752123 · Space group: P-1 (#2)

Basic Information

Formula
RbAuCl3
Alex-ID
agm005752123
Elements
3
Sites
10
Space group
P-1 (#2)
Crystal system
triclinic
Volume
338.84
ų
Cell a
6.7252
Å
Cell b
8.5087
Å
Cell c
6.8285
Å
α angle
88.97
°
β angle
119.48
°
γ angle
86.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbAuCl3
Rb
2.00 · 20.0%
Au
2.00 · 20.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-1.3523
eV/atom
Corrected total energy
-29.5361
eV
Raw total energy
-29.5361
eV

Electronic Structure

Indirect band gap
0.9095
eV
Direct band gap
0.9267
eV
DOS at Fermi level
-0.2537
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_5396_spg12

Decomposition

RbAuCl3

Computed at

2023-07-03 08:49:48.067241

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: agm005752123).

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 agm005752123
data_agm005752123
_cell_length_a     6.72523
_cell_length_b     8.50869
_cell_length_c     6.82854
_cell_angle_alpha  88.97497
_cell_angle_beta   119.48350
_cell_angle_gamma  86.23291
_cell_volume       338.84274
_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 0.31866 0.89578 0.40694 1.00000
  Rb2 Rb 0.66683 0.40577 0.07698 1.00000
  Au1 Au 0.99274 0.15077 0.74198 1.00000
  Au2 Au 0.99275 0.65077 0.74199 1.00000
  Cl1 Cl 0.19669 0.26241 0.08640 1.00000
  Cl2 Cl 0.78877 0.03916 0.39755 1.00000
  Cl3 Cl 0.33793 0.76129 0.91784 1.00000
  Cl4 Cl 0.78138 0.03097 0.87870 1.00000
  Cl5 Cl 0.20411 0.27057 0.60528 1.00000
  Cl6 Cl 0.64756 0.54027 0.56611 1.00000
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