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Cs4BSe4

Alexandria ALEX

Alex-ID: agm003596571 · Space group: I4/m (#87)

Basic Information

Formula
Cs4BSe4
Alex-ID
agm003596571
Elements
3
Sites
9
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
365.29
ų
Cell a
7.0759
Å
Cell b
8.0088
Å
Cell c
8.0088
Å
α angle
78.75
°
β angle
63.78
°
γ angle
63.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4BSe4
Cs
4.00 · 44.4%
B
1.00 · 11.1%
Se
4.00 · 44.4%

Energy & Stability

Energy above hull
0.4170
eV/atom
Formation energy
-0.5140
eV/atom
Corrected total energy
-28.6918
eV
Raw total energy
-28.6918
eV

Electronic Structure

Indirect band gap
0.2009
eV
Direct band gap
0.3435
eV
DOS at Fermi level
2.6430
Total magnetisation
1.0004
μB

Additional Information

Prototype ID

AB4C4_11_spg87

Decomposition

Cs3BSe3 CsSe

Computed at

2022-04-04 15:09:37.847027

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: agm003596571).

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 agm003596571
data_agm003596571
_cell_length_a     7.07591
_cell_length_b     8.00880
_cell_length_c     8.00880
_cell_angle_alpha  78.74650
_cell_angle_beta   63.78389
_cell_angle_gamma  63.78389
_cell_volume       365.28523
_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 0.78918 0.64207 0.77957 1.00000
  Cs2 Cs 0.21082 0.35793 0.22043 1.00000
  Cs3 Cs 0.56875 0.22043 0.64207 1.00000
  Cs4 Cs 0.43125 0.77957 0.35793 1.00000
  B1 B 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.79584 0.27364 0.13468 1.00000
  Se2 Se 0.20416 0.72636 0.86532 1.00000
  Se3 Se 0.93052 0.86532 0.27364 1.00000
  Se4 Se 0.06948 0.13468 0.72636 1.00000
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