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Cs2RbLaBr6

Alexandria ALEX

Alex-ID: agm016782848 · Space group: R3 (#146)

Alexandria Database API

Basic Information

Formula
Cs2RbLaBr6
Alex-ID
agm016782848
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
473.25
ų
Cell a
8.7959
Å
Cell b
8.7959
Å
Cell c
8.7959
Å
α angle
59.27
°
β angle
59.27
°
γ angle
59.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2RbLaBr6
Cs
2.00 · 20.0%
Rb
1.00 · 10.0%
La
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0091
eV/atom
Formation energy
-1.8994
eV/atom
Corrected total energy
-36.6393
eV
Raw total energy
-36.6393
eV

Electronic Structure

Indirect band gap
3.9816
eV
Direct band gap
3.9816
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2D6_224_spg148

Decomposition

Cs3LaBr6 Rb2LaBr5 RbBr

Computed at

2024-10-26 11:02:01.242214

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: agm016782848).

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 agm016782848
data_agm016782848
_cell_length_a     8.79590
_cell_length_b     8.79590
_cell_length_c     8.79590
_cell_angle_alpha  59.27443
_cell_angle_beta   59.27443
_cell_angle_gamma  59.27443
_cell_volume       473.24848
_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
  Cs1 Cs 0.54162 0.54162 0.54162 1.00000
  Cs2 Cs 0.03746 0.03746 0.03746 1.00000
  Rb1 Rb 0.81516 0.81516 0.81516 1.00000
  La1 La 0.31902 0.31902 0.31902 1.00000
  Br1 Br 0.00210 0.17467 0.56331 1.00000
  Br2 Br 0.56331 0.00210 0.17467 1.00000
  Br3 Br 0.17467 0.56331 0.00210 1.00000
  Br4 Br 0.11012 0.63935 0.45878 1.00000
  Br5 Br 0.45878 0.11012 0.63935 1.00000
  Br6 Br 0.63935 0.45878 0.11012 1.00000
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