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CsSiBr

Alexandria ALEX

Alex-ID: agm002020375 · Space group: P3m1 (#156)

Basic Information

Formula
CsSiBr
Alex-ID
agm002020375
Elements
3
Sites
6
Space group
P3m1 (#156)
Crystal system
trigonal
Volume
206.82
ų
Cell a
4.1641
Å
Cell b
4.1641
Å
Cell c
13.7725
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSiBr
Cs
2.00 · 33.3%
Si
2.00 · 33.3%
Br
2.00 · 33.3%

Energy & Stability

Energy above hull
0.4701
eV/atom
Formation energy
-0.7192
eV/atom
Corrected total energy
-20.2200
eV
Raw total energy
-20.2200
eV

Electronic Structure

Indirect band gap
0.7797
eV
Direct band gap
1.3092
eV
DOS at Fermi level
-0.0317
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_1113_spg156

Decomposition

Si CsBr

Computed at

2021-11-13 07:26:56.689959

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: agm002020375).

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 agm002020375
data_agm002020375
_cell_length_a     4.16410
_cell_length_b     4.16410
_cell_length_c     13.77250
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       206.81675
_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 0.33333 0.66667 0.43007 1.00000
  Cs2 Cs 0.33333 0.66667 0.05990 1.00000
  Si1 Si 0.00000 0.00000 0.84561 1.00000
  Si2 Si 0.66667 0.33333 0.79559 1.00000
  Br1 Br 0.66667 0.33333 0.24544 1.00000
  Br2 Br 0.66667 0.33333 0.61211 1.00000
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