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BeCl

Alexandria ALEX

Alex-ID: agm005490527 · Space group: P2_13 (#198)

Basic Information

Formula
BeCl
Alex-ID
agm005490527
Elements
2
Sites
8
Space group
P2_13 (#198)
Crystal system
cubic
Volume
170.65
ų
Cell a
5.5467
Å
Cell b
5.5467
Å
Cell c
5.5467
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeCl
Be
4.00 · 50.0%
Cl
4.00 · 50.0%

Energy & Stability

Energy above hull
1.4329
eV/atom
Formation energy
0.0612
eV/atom
Corrected total energy
-19.4304
eV
Raw total energy
-19.4304
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0065
Total magnetisation
3.6099
μB

Additional Information

Prototype ID

AB_369_spg19

Decomposition

BeCl2 Be

Computed at

2023-03-18 09:00:12.838361

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: agm005490527).

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 agm005490527
data_agm005490527
_cell_length_a     5.54671
_cell_length_b     5.54671
_cell_length_c     5.54671
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       170.64976
_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 0.22370 0.72370 0.77630 1.00000
  Be2 Be 0.27630 0.27630 0.27630 1.00000
  Be3 Be 0.77630 0.22370 0.72370 1.00000
  Be4 Be 0.72370 0.77630 0.22370 1.00000
  Cl1 Cl 0.42833 0.92833 0.57167 1.00000
  Cl2 Cl 0.07167 0.07167 0.07167 1.00000
  Cl3 Cl 0.57167 0.42833 0.92833 1.00000
  Cl4 Cl 0.92833 0.57167 0.42833 1.00000
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