Navigation

HEAS Data Platform · Materials Science Database

BeCl2

Alexandria ALEX

Alex-ID: agm005267284 · Space group: I-43m (#217)

Basic Information

Formula
BeCl2
Alex-ID
agm005267284
Elements
2
Sites
18
Space group
I-43m (#217)
Crystal system
cubic
Volume
484.32
ų
Cell a
8.5687
Å
Cell b
8.5687
Å
Cell c
8.5687
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCl2
Be
6.00 · 33.3%
Cl
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0281
eV/atom
Formation energy
-1.8008
eV/atom
Corrected total energy
-69.8172
eV
Raw total energy
-69.8172
eV

Electronic Structure

Indirect band gap
6.5844
eV
Direct band gap
6.6148
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2_589_spg217

Decomposition

BeCl2

Computed at

2023-05-07 12:18:34.023972

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: agm005267284).

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 agm005267284
data_agm005267284
_cell_length_a     8.56875
_cell_length_b     8.56875
_cell_length_c     8.56875
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       484.31748
_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 0.25000 0.75000 0.50000 1.00000
  Be2 Be 0.50000 0.75000 0.25000 1.00000
  Be3 Be 0.75000 0.50000 0.25000 1.00000
  Be4 Be 0.50000 0.25000 0.75000 1.00000
  Be5 Be 0.25000 0.50000 0.75000 1.00000
  Be6 Be 0.75000 0.25000 0.50000 1.00000
  Cl1 Cl 0.52963 0.00000 0.25945 1.00000
  Cl2 Cl 0.52963 0.25945 0.00000 1.00000
  Cl3 Cl 0.27018 0.74055 0.74055 1.00000
  Cl4 Cl 0.74055 0.27018 0.74055 1.00000
  Cl5 Cl 0.25945 0.52963 0.00000 1.00000
  Cl6 Cl 0.00000 0.52963 0.25945 1.00000
  Cl7 Cl 0.25945 0.00000 0.52963 1.00000
  Cl8 Cl 0.74055 0.74055 0.27018 1.00000
  Cl9 Cl 0.00000 0.25945 0.52963 1.00000
  Cl10 Cl 0.47037 0.72982 0.47037 1.00000
  Cl11 Cl 0.47037 0.47037 0.72982 1.00000
  Cl12 Cl 0.72982 0.47037 0.47037 1.00000
Get direct link