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Rb6AuBr3Cl2

Alexandria ALEX

Alex-ID: agm004597178 · Space group: C2/m (#12)

Basic Information

Formula
Rb6AuBr3Cl2
Alex-ID
agm004597178
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
499.27
ų
Cell a
4.8862
Å
Cell b
9.8301
Å
Cell c
10.9536
Å
α angle
102.89
°
β angle
102.89
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6AuBr3Cl2
Rb
6.00 · 50.0%
Au
1.00 · 8.3%
Br
3.00 · 25.0%
Cl
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0117
eV/atom
Formation energy
-1.6599
eV/atom
Corrected total energy
-36.5279
eV
Raw total energy
-36.5279
eV

Electronic Structure

Indirect band gap
3.4290
eV
Direct band gap
3.6364
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_28_spg12

Decomposition

RbAu RbBr RbCl

Computed at

2022-06-26 22:33:52.887961

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: agm004597178).

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 agm004597178
data_agm004597178
_cell_length_a     4.88621
_cell_length_b     9.83008
_cell_length_c     10.95363
_cell_angle_alpha  102.88543
_cell_angle_beta   102.88769
_cell_angle_gamma  90.00000
_cell_volume       499.26868
_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 0.33130 0.90695 0.66260 1.00000
  Rb2 Rb 0.66932 0.57713 0.33865 1.00000
  Rb3 Rb 0.66870 0.09305 0.33740 1.00000
  Rb4 Rb 0.00360 0.25595 0.00719 1.00000
  Rb5 Rb 0.99640 0.74405 0.99281 1.00000
  Rb6 Rb 0.33068 0.42287 0.66135 1.00000
  Au1 Au 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.83455 0.16801 0.66910 1.00000
  Br3 Br 0.16545 0.83199 0.33090 1.00000
  Cl1 Cl 0.83193 0.66374 0.66386 1.00000
  Cl2 Cl 0.16807 0.33626 0.33614 1.00000
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