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Cs5(AsBr6)2

Alexandria ALEX

Alex-ID: agm005669782 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(AsBr6)2
Alex-ID
agm005669782
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
815.57
ų
Cell a
7.8606
Å
Cell b
7.8554
Å
Cell c
19.3186
Å
α angle
101.47
°
β angle
52.88
°
γ angle
119.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(AsBr6)2
Cs
5.00 · 26.3%
As
2.00 · 10.5%
Br
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0383
eV/atom
Formation energy
-1.1442
eV/atom
Corrected total energy
-55.3959
eV
Raw total energy
-55.3959
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7103
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_266_spg12

Decomposition

CsBr3 Cs3As2Br9 CsBr

Computed at

2023-06-23 06:05:59.573848

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: agm005669782).

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 agm005669782
data_agm005669782
_cell_length_a     7.86055
_cell_length_b     7.85537
_cell_length_c     19.31860
_cell_angle_alpha  101.46530
_cell_angle_beta   52.88048
_cell_angle_gamma  119.89601
_cell_volume       815.57303
_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 0.47924 0.59694 0.20951 1.00000
  Cs2 Cs 0.50672 0.20137 0.39421 1.00000
  Cs3 Cs 0.50000 0.00000 0.00000 1.00000
  Cs4 Cs 0.49328 0.79863 0.60579 1.00000
  Cs5 Cs 0.52076 0.40306 0.79049 1.00000
  As1 As 0.01146 0.90270 0.29064 1.00000
  As2 As 0.98854 0.09730 0.70936 1.00000
  Br1 Br 0.02237 0.09919 0.18691 1.00000
  Br2 Br 0.99677 0.81911 0.61080 1.00000
  Br3 Br 0.01980 0.61333 0.18801 1.00000
  Br4 Br 0.49581 0.90171 0.81075 1.00000
  Br5 Br 0.53811 0.71527 0.38890 1.00000
  Br6 Br 0.00232 0.71328 0.38974 1.00000
  Br7 Br 0.99768 0.28672 0.61026 1.00000
  Br8 Br 0.50419 0.09829 0.18925 1.00000
  Br9 Br 0.46189 0.28473 0.61110 1.00000
  Br10 Br 0.00323 0.18089 0.38920 1.00000
  Br11 Br 0.98020 0.38667 0.81199 1.00000
  Br12 Br 0.97763 0.90081 0.81309 1.00000
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