Cs5(BSe3)2

Alexandria ALEX

Alex-ID: agm005673224 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula

Cs5(BSe3)2

Alex-ID

agm005673224

Elements

Sites

Space group

C2/c (#15)

Crystal system

monoclinic

Volume

1,024.58

Å³

Cell a

8.0191

Cell b

8.0191

Cell c

17.9805

α angle

80.53

β angle

80.53

γ angle

64.61

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Cs5(BSe3)2

10.00 · 38.5%

4.00 · 15.4%

12.00 · 46.2%

Energy & Stability

Energy above hull

0.1025

eV/atom

Formation energy

-0.7524

eV/atom

Corrected total energy

-96.7247

Raw total energy

-96.7247

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0261

DOS at Fermi level

20.2087

Total magnetisation

1.9045

μB

Additional Information

Prototype ID

A2B5C6_3_spg15

Decomposition

CsBSe3 Cs3BSe3

Computed at

2023-06-21 16:36:11.212267

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: agm005673224).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005673224
data_agm005673224
_cell_length_a     8.01909
_cell_length_b     8.01909
_cell_length_c     17.98046
_cell_angle_alpha  80.52871
_cell_angle_beta   80.52870
_cell_angle_gamma  64.61018
_cell_volume       1024.58045
_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 0.67405 0.19665 0.99388 1.00000
  Cs2 Cs 0.80335 0.32595 0.50612 1.00000
  Cs3 Cs 0.32595 0.80335 0.00612 1.00000
  Cs4 Cs 0.19665 0.67405 0.49388 1.00000
  Cs5 Cs 0.80654 0.88474 0.70855 1.00000
  Cs6 Cs 0.11526 0.19346 0.79145 1.00000
  Cs7 Cs 0.19346 0.11526 0.29145 1.00000
  Cs8 Cs 0.88474 0.80654 0.20855 1.00000
  Cs9 Cs 0.42432 0.57568 0.75000 1.00000
  Cs10 Cs 0.57568 0.42432 0.25000 1.00000
  B1 B 0.39266 0.07307 0.57104 1.00000
  B2 B 0.92693 0.60734 0.92896 1.00000
  B3 B 0.60734 0.92693 0.42896 1.00000
  B4 B 0.07307 0.39266 0.07104 1.00000
  Se1 Se 0.18662 0.99071 0.62052 1.00000
  Se2 Se 0.00929 0.81338 0.87948 1.00000
  Se3 Se 0.81338 0.00929 0.37948 1.00000
  Se4 Se 0.99071 0.18662 0.12052 1.00000
  Se5 Se 0.41977 0.25939 0.62934 1.00000
  Se6 Se 0.74061 0.58023 0.87066 1.00000
  Se7 Se 0.58023 0.74061 0.37066 1.00000
  Se8 Se 0.25939 0.41977 0.12934 1.00000
  Se9 Se 0.63925 0.83112 0.54581 1.00000
  Se10 Se 0.16888 0.36075 0.95419 1.00000
  Se11 Se 0.36075 0.16888 0.45419 1.00000
  Se12 Se 0.83112 0.63925 0.04581 1.00000

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