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Be4SeCl6

Alexandria ALEX

Alex-ID: agm079286900 · Space group: F-43m (#216)

Basic Information

Formula
Be4SeCl6
Alex-ID
agm079286900
Elements
3
Sites
11
Space group
F-43m (#216)
Crystal system
cubic
Volume
245.17
ų
Cell a
7.0253
Å
Cell b
7.0253
Å
Cell c
7.0253
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be4SeCl6
Be
4.00 · 36.4%
Se
1.00 · 9.1%
Cl
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0229
eV/atom
Formation energy
-1.6192
eV/atom
Corrected total energy
-43.7296
eV
Raw total energy
-43.7296
eV

Electronic Structure

Indirect band gap
5.3785
eV
Direct band gap
5.3785
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_949_spg216

Decomposition

BeSe BeCl2

Computed at

2025-01-30 18:54:38

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: agm079286900).

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 agm079286900
data_agm079286900
_cell_length_a     7.02527
_cell_length_b     7.02527
_cell_length_c     7.02527
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       245.17429
_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
  Be1 Be 0.63277 0.10168 0.63277 1.00000
  Be2 Be 0.63277 0.63277 0.10168 1.00000
  Be3 Be 0.63277 0.63277 0.63277 1.00000
  Be4 Be 0.10168 0.63277 0.63277 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.51210 0.51210 0.98790 1.00000
  Cl2 Cl 0.98790 0.98790 0.51210 1.00000
  Cl3 Cl 0.98790 0.51210 0.98790 1.00000
  Cl4 Cl 0.51210 0.98790 0.51210 1.00000
  Cl5 Cl 0.98790 0.51210 0.51210 1.00000
  Cl6 Cl 0.51210 0.98790 0.98790 1.00000
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