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RbCd3Br7

Alexandria ALEX

Alex-ID: agm005961732 · Space group: C2/m (#12)

Basic Information

Formula
RbCd3Br7
Alex-ID
agm005961732
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
404.54
ų
Cell a
7.0960
Å
Cell b
7.6437
Å
Cell c
7.6437
Å
α angle
77.36
°
β angle
89.99
°
γ angle
89.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbCd3Br7
Rb
1.00 · 9.1%
Cd
3.00 · 27.3%
Br
7.00 · 63.6%

Energy & Stability

Energy above hull
0.0437
eV/atom
Formation energy
-0.9826
eV/atom
Corrected total energy
-26.2567
eV
Raw total energy
-26.2567
eV

Electronic Structure

Indirect band gap
2.4082
eV
Direct band gap
2.5012
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_199_spg12

Decomposition

Rb2CdBr4 CdBr2

Computed at

2023-08-13 18:53:55.560351

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: agm005961732).

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 agm005961732
data_agm005961732
_cell_length_a     7.09600
_cell_length_b     7.64369
_cell_length_c     7.64368
_cell_angle_alpha  77.35550
_cell_angle_beta   89.99392
_cell_angle_gamma  89.99392
_cell_volume       404.53507
_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
  Cd1 Cd 1.00000 0.79973 0.20027 1.00000
  Cd2 Cd 0.50000 0.00000 0.00000 1.00000
  Cd3 Cd 0.00000 0.20027 0.79973 1.00000
  Br1 Br 0.17609 0.13964 0.13964 1.00000
  Br2 Br 0.31205 0.07946 0.66705 1.00000
  Br3 Br 0.68795 0.33295 0.92054 1.00000
  Br4 Br 0.31205 0.66705 0.07946 1.00000
  Br5 Br 0.00000 0.50000 0.50000 1.00000
  Br6 Br 0.68795 0.92054 0.33295 1.00000
  Br7 Br 0.82391 0.86036 0.86036 1.00000
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