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BeCl

Alexandria ALEX

Alex-ID: agm004449765 · Space group: P6_3/mmc (#194)

Basic Information

Formula
BeCl
Alex-ID
agm004449765
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
283.19
ų
Cell a
10.1285
Å
Cell b
10.1285
Å
Cell c
3.1876
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCl
Be
6.00 · 50.0%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.5145
eV/atom
Formation energy
-0.8572
eV/atom
Corrected total energy
-40.1662
eV
Raw total energy
-40.1662
eV

Electronic Structure

Indirect band gap
0.2117
eV
Direct band gap
0.2117
eV
DOS at Fermi level
0.5523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2298_spg176

Decomposition

BeCl2 Be

Computed at

2022-05-29 13:28:41.975214

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: agm004449765).

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 agm004449765
data_agm004449765
_cell_length_a     10.12846
_cell_length_b     10.12846
_cell_length_c     3.18760
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       283.19179
_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 0.55122 0.10243 0.25000 1.00000
  Be2 Be 0.44878 0.55122 0.75000 1.00000
  Be3 Be 0.89757 0.44878 0.25000 1.00000
  Be4 Be 0.44878 0.89757 0.75000 1.00000
  Be5 Be 0.55122 0.44878 0.25000 1.00000
  Be6 Be 0.10243 0.55122 0.75000 1.00000
  Cl1 Cl 0.77936 0.55873 0.25000 1.00000
  Cl2 Cl 0.22063 0.77936 0.75000 1.00000
  Cl3 Cl 0.44127 0.22063 0.25000 1.00000
  Cl4 Cl 0.22064 0.44127 0.75000 1.00000
  Cl5 Cl 0.77937 0.22064 0.25000 1.00000
  Cl6 Cl 0.55873 0.77937 0.75000 1.00000
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