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Rb2Cd(AuBr3)2

Alexandria ALEX

Alex-ID: agm004577409 · Space group: C2/m (#12)

Basic Information

Formula
Rb2Cd(AuBr3)2
Alex-ID
agm004577409
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.74
ų
Cell a
7.7191
Å
Cell b
8.3569
Å
Cell c
8.0317
Å
α angle
119.01
°
β angle
90.00
°
γ angle
117.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Cd(AuBr3)2
Rb
2.00 · 18.2%
Cd
1.00 · 9.1%
Au
2.00 · 18.2%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.1065
eV/atom
Formation energy
-0.8382
eV/atom
Corrected total energy
-28.6706
eV
Raw total energy
-28.6706
eV

Electronic Structure

Indirect band gap
0.5593
eV
Direct band gap
0.5593
eV
DOS at Fermi level
-0.0735
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_240_spg166

Decomposition

Rb2CdBr4 RbAuBr3 CdBr2 Au

Computed at

2022-06-23 07:34:13.850670

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: agm004577409).

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 agm004577409
data_agm004577409
_cell_length_a     7.71907
_cell_length_b     8.35687
_cell_length_c     8.03172
_cell_angle_alpha  119.01422
_cell_angle_beta   90.00000
_cell_angle_gamma  117.50588
_cell_volume       384.74389
_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 0.74146 0.48292 0.22094 1.00000
  Rb2 Rb 0.25854 0.51708 0.77906 1.00000
  Cd1 Cd 0.50000 0.00000 0.50000 1.00000
  Au1 Au 0.93418 0.86835 0.77831 1.00000
  Au2 Au 0.06582 0.13165 0.22169 1.00000
  Br1 Br 0.73628 0.47256 0.65459 1.00000
  Br2 Br 0.19734 0.88276 0.20655 1.00000
  Br3 Br 0.31458 0.11724 0.79345 1.00000
  Br4 Br 0.80266 0.11724 0.79345 1.00000
  Br5 Br 0.68542 0.88276 0.20655 1.00000
  Br6 Br 0.26372 0.52744 0.34541 1.00000
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