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CsNa(AlBr4)2

Alexandria ALEX

Alex-ID: agm078354635 · Space group: C2/m (#12)

Basic Information

Formula
CsNa(AlBr4)2
Alex-ID
agm078354635
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
517.83
ų
Cell a
7.0933
Å
Cell b
7.0933
Å
Cell c
11.5427
Å
α angle
79.33
°
β angle
100.67
°
γ angle
113.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsNa(AlBr4)2
Cs
1.00 · 8.3%
Na
1.00 · 8.3%
Al
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-1.3351
eV/atom
Corrected total energy
-39.0707
eV
Raw total energy
-39.0707
eV

Electronic Structure

Indirect band gap
4.1784
eV
Direct band gap
4.1784
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_301_spg2

Decomposition

NaAlBr4 CsAlBr4

Computed at

2025-03-01 08:19:02

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: agm078354635).

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 agm078354635
data_agm078354635
_cell_length_a     7.09328
_cell_length_b     7.09328
_cell_length_c     11.54268
_cell_angle_alpha  79.32660
_cell_angle_beta   100.67340
_cell_angle_gamma  113.90268
_cell_volume       517.83250
_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 0.00000 0.00000 0.50000 1.00000
  Na1 Na 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.19548 0.80452 0.24365 1.00000
  Al2 Al 0.80452 0.19548 0.75635 1.00000
  Br1 Br 0.69063 0.83353 0.77102 1.00000
  Br2 Br 0.30937 0.16647 0.22898 1.00000
  Br3 Br 0.83353 0.69063 0.22898 1.00000
  Br4 Br 0.16647 0.30937 0.77102 1.00000
  Br5 Br 0.26720 0.73280 0.07253 1.00000
  Br6 Br 0.73280 0.26720 0.92747 1.00000
  Br7 Br 0.32794 0.67206 0.42335 1.00000
  Br8 Br 0.67206 0.32794 0.57665 1.00000
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