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Rb2AlCuBr6

Alexandria ALEX

Alex-ID: agm017116994 · Space group: C2 (#5)

Basic Information

Formula
Rb2AlCuBr6
Alex-ID
agm017116994
Elements
4
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
425.72
ų
Cell a
6.3305
Å
Cell b
7.3011
Å
Cell c
10.3853
Å
α angle
99.24
°
β angle
90.07
°
γ angle
115.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2AlCuBr6
Rb
2.00 · 20.0%
Al
1.00 · 10.0%
Cu
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0370
eV/atom
Formation energy
-1.2379
eV/atom
Corrected total energy
-32.2569
eV
Raw total energy
-32.2569
eV

Electronic Structure

Indirect band gap
2.8480
eV
Direct band gap
2.9525
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1138
μB

Additional Information

Prototype ID

ABC2D6_225_spg2

Decomposition

RbCuBr2 RbAlBr4

Computed at

2025-02-26 17:48:15

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: agm017116994).

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 agm017116994
data_agm017116994
_cell_length_a     6.33054
_cell_length_b     7.30108
_cell_length_c     10.38531
_cell_angle_alpha  99.23848
_cell_angle_beta   90.06861
_cell_angle_gamma  115.65720
_cell_volume       425.71560
_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 0.57697 0.01551 0.43454 1.00000
  Rb2 Rb 0.03054 0.91961 0.86870 1.00000
  Al1 Al 0.76623 0.46773 0.15171 1.00000
  Cu1 Cu 0.30322 0.46783 0.65069 1.00000
  Br1 Br 0.40952 0.18109 0.15987 1.00000
  Br2 Br 0.69935 0.75643 0.14443 1.00000
  Br3 Br 0.99795 0.51918 0.34073 1.00000
  Br4 Br 0.47730 0.80907 0.72484 1.00000
  Br5 Br 0.13471 0.12611 0.57794 1.00000
  Br6 Br 0.94261 0.41425 0.96175 1.00000
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