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Cs3LaBr6

Alexandria ALEX

Alex-ID: agm060538331 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Cs3LaBr6
Alex-ID
agm060538331
Elements
3
Sites
10
Space group
R-3 (#148)
Crystal system
trigonal
Volume
496.65
ų
Cell a
8.7520
Å
Cell b
8.7520
Å
Cell c
8.7520
Å
α angle
62.14
°
β angle
62.14
°
γ angle
62.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3LaBr6
Cs
3.00 · 30.0%
La
1.00 · 10.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0139
eV/atom
Formation energy
-1.9066
eV/atom
Corrected total energy
-36.5998
eV
Raw total energy
-36.5998
eV

Electronic Structure

Indirect band gap
3.9937
eV
Direct band gap
3.9937
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB3C6_7_spg12

Decomposition

Cs3LaBr6

Computed at

2024-10-15 19:34:35.808996

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: agm060538331).

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 agm060538331
data_agm060538331
_cell_length_a     8.75197
_cell_length_b     8.75197
_cell_length_c     8.75197
_cell_angle_alpha  62.13625
_cell_angle_beta   62.13625
_cell_angle_gamma  62.13625
_cell_volume       496.65412
_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 0.77529 0.77529 0.77529 1.00000
  Cs2 Cs 0.50000 0.50000 0.50000 1.00000
  Cs3 Cs 0.22471 0.22471 0.22471 1.00000
  La1 La 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.19944 0.67503 0.87780 1.00000
  Br2 Br 0.87780 0.19944 0.67503 1.00000
  Br3 Br 0.67503 0.87780 0.19944 1.00000
  Br4 Br 0.32497 0.12220 0.80056 1.00000
  Br5 Br 0.12220 0.80056 0.32497 1.00000
  Br6 Br 0.80056 0.32497 0.12220 1.00000
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