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CsBSe2

Alexandria ALEX

Alex-ID: agm005707783 · Space group: P4_2/mbc (#135)

Alexandria Database API

Basic Information

Formula
CsBSe2
Alex-ID
agm005707783
Elements
3
Sites
32
Space group
P4_2/mbc (#135)
Crystal system
tetragonal
Volume
1,260.70
ų
Cell a
11.2086
Å
Cell b
11.2086
Å
Cell c
10.0348
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsBSe2
Cs
8.00 · 25.0%
B
8.00 · 25.0%
Se
16.00 · 50.0%

Energy & Stability

Energy above hull
0.0136
eV/atom
Formation energy
-0.6597
eV/atom
Corrected total energy
-137.2318
eV
Raw total energy
-137.2318
eV

Electronic Structure

Indirect band gap
2.4293
eV
Direct band gap
2.4942
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9033_spg132

Decomposition

CsBSe3 Cs3BSe3 Cs4(BSe)9

Computed at

2023-07-11 21:05:54.150573

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: agm005707783).

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 agm005707783
data_agm005707783
_cell_length_a     11.20860
_cell_length_b     11.20860
_cell_length_c     10.03478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00001
_cell_angle_gamma  90.00000
_cell_volume       1260.69614
_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 0.25316 0.75316 0.75000 1.00000
  Cs2 Cs 0.24684 0.25316 0.25000 1.00000
  Cs3 Cs 0.75316 0.74684 0.25000 1.00000
  Cs4 Cs 0.74684 0.24684 0.75000 1.00000
  Cs5 Cs 0.74684 0.24684 0.25000 1.00000
  Cs6 Cs 0.75316 0.74684 0.75000 1.00000
  Cs7 Cs 0.24684 0.25316 0.75000 1.00000
  Cs8 Cs 0.25316 0.75316 0.25000 1.00000
  B1 B 0.11511 0.00138 0.50000 1.00000
  B2 B 0.61511 0.49862 0.50000 1.00000
  B3 B 0.38489 0.50138 0.50000 1.00000
  B4 B 0.99862 0.11511 0.00000 1.00000
  B5 B 0.00138 0.88489 1.00000 1.00000
  B6 B 0.50138 0.61511 1.00000 1.00000
  B7 B 0.88489 0.99862 0.50000 1.00000
  B8 B 0.49862 0.38489 0.00000 1.00000
  Se1 Se 0.13868 0.00162 0.00000 1.00000
  Se2 Se 0.50162 0.63868 0.50000 1.00000
  Se3 Se 0.86132 0.99838 1.00000 1.00000
  Se4 Se 0.36132 0.50162 1.00000 1.00000
  Se5 Se 0.63868 0.49838 0.00000 1.00000
  Se6 Se 0.00162 0.86132 0.50000 1.00000
  Se7 Se 0.99838 0.13868 0.50000 1.00000
  Se8 Se 0.49838 0.36132 0.50000 1.00000
  Se9 Se 0.00346 0.71649 1.00000 1.00000
  Se10 Se 0.28351 0.00346 0.50000 1.00000
  Se11 Se 0.71649 0.99654 0.50000 1.00000
  Se12 Se 0.50346 0.78351 1.00000 1.00000
  Se13 Se 0.49654 0.21649 0.00000 1.00000
  Se14 Se 0.99654 0.28351 0.00000 1.00000
  Se15 Se 0.21649 0.50346 0.50000 1.00000
  Se16 Se 0.78351 0.49654 0.50000 1.00000
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