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Be3Cl

Alexandria ALEX

Alex-ID: agm005497069 · Space group: Cmcm (#63)

Basic Information

Formula
Be3Cl
Alex-ID
agm005497069
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
148.68
ų
Cell a
8.1109
Å
Cell b
8.1109
Å
Cell c
3.1928
Å
α angle
90.00
°
β angle
90.00
°
γ angle
134.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be3Cl
Be
6.00 · 75.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6244
eV/atom
Formation energy
-0.0614
eV/atom
Corrected total energy
-25.3565
eV
Raw total energy
-25.3565
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
1.0718
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1301_spg63

Decomposition

BeCl2 Be

Computed at

2023-03-18 08:52:55.144822

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: agm005497069).

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 agm005497069
data_agm005497069
_cell_length_a     8.11093
_cell_length_b     8.11093
_cell_length_c     3.19279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  134.93915
_cell_volume       148.68178
_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 0.77327 0.22673 0.25000 1.00000
  Be2 Be 0.22673 0.77327 0.75000 1.00000
  Be3 Be 0.41111 0.01305 0.25000 1.00000
  Be4 Be 0.58889 0.98695 0.75000 1.00000
  Be5 Be 0.98695 0.58889 0.25000 1.00000
  Be6 Be 0.01305 0.41111 0.75000 1.00000
  Cl1 Cl 0.37703 0.62297 0.75000 1.00000
  Cl2 Cl 0.62297 0.37703 0.25000 1.00000
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