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Cs6SeBr

Alexandria ALEX

Alex-ID: agm005795697 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Cs6SeBr
Alex-ID
agm005795697
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.98
ų
Cell a
9.5090
Å
Cell b
9.5090
Å
Cell c
8.9887
Å
α angle
98.49
°
β angle
98.49
°
γ angle
123.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6SeBr
Cs
6.00 · 75.0%
Se
1.00 · 12.5%
Br
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0447
eV/atom
Formation energy
-0.8043
eV/atom
Corrected total energy
-16.7368
eV
Raw total energy
-16.7368
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_256_spg12

Decomposition

Cs2Se Cs CsBr

Computed at

2023-07-25 02:57:17.982264

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: agm005795697).

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 agm005795697
data_agm005795697
_cell_length_a     9.50896
_cell_length_b     9.50896
_cell_length_c     8.98874
_cell_angle_alpha  98.48759
_cell_angle_beta   98.48758
_cell_angle_gamma  123.49727
_cell_volume       643.98249
_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 0.58945 0.88061 0.74241 1.00000
  Cs2 Cs 0.88061 0.58945 0.74241 1.00000
  Cs3 Cs 0.11939 0.41055 0.25759 1.00000
  Cs4 Cs 0.41055 0.11939 0.25759 1.00000
  Cs5 Cs 0.25497 0.25497 0.73730 1.00000
  Cs6 Cs 0.74503 0.74503 0.26270 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
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