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Cs5B2Se5

Alexandria ALEX

Alex-ID: agm003373891 · Space group: C2/m (#12)

Basic Information

Formula
Cs5B2Se5
Alex-ID
agm003373891
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
412.26
ų
Cell a
4.5820
Å
Cell b
8.6382
Å
Cell c
11.6396
Å
α angle
68.96
°
β angle
90.00
°
γ angle
105.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5B2Se5
Cs
5.00 · 41.7%
B
2.00 · 16.7%
Se
5.00 · 41.7%

Energy & Stability

Energy above hull
0.4441
eV/atom
Formation energy
-0.4501
eV/atom
Corrected total energy
-40.4915
eV
Raw total energy
-40.4915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.8025
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B5C5_45_spg12

Decomposition

Cs3BSe3 B

Computed at

2022-02-08 15:51:58.336985

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: agm003373891).

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 agm003373891
data_agm003373891
_cell_length_a     4.58202
_cell_length_b     8.63823
_cell_length_c     11.63960
_cell_angle_alpha  68.95888
_cell_angle_beta   90.00000
_cell_angle_gamma  105.37987
_cell_volume       412.25749
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.64789 0.29577 0.99723 1.00000
  Cs3 Cs 0.75085 0.50169 0.32503 1.00000
  Cs4 Cs 0.24915 0.49831 0.67497 1.00000
  Cs5 Cs 0.35211 0.70423 0.00277 1.00000
  B1 B 0.01287 0.02573 0.79757 1.00000
  B2 B 0.98713 0.97427 0.20243 1.00000
  Se1 Se 0.09530 0.19059 0.23987 1.00000
  Se2 Se 0.58237 0.16475 0.73523 1.00000
  Se3 Se 0.41763 0.83525 0.26477 1.00000
  Se4 Se 0.90470 0.80941 0.76013 1.00000
  Se5 Se 0.00000 0.00000 0.00000 1.00000
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