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BeH5Cl3

Alexandria ALEX

Alex-ID: agm072593593 · Space group: P1 (#1)

Basic Information

Formula
BeH5Cl3
Alex-ID
agm072593593
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
171.84
ų
Cell a
5.3065
Å
Cell b
6.4015
Å
Cell c
5.7790
Å
α angle
80.12
°
β angle
70.31
°
γ angle
68.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeH5Cl3
Be
1.00 · 11.1%
H
5.00 · 55.6%
Cl
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0335
eV/atom
Formation energy
-0.7982
eV/atom
Corrected total energy
-30.8701
eV
Raw total energy
-30.8701
eV

Electronic Structure

Indirect band gap
5.4393
eV
Direct band gap
5.5204
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0657
μB

Additional Information

Prototype ID

AB3C5_1024_spg8

Decomposition

H3Cl H2 BeCl2

Computed at

2024-09-24 11:48:42.145275

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: agm072593593).

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 agm072593593
data_agm072593593
_cell_length_a     5.30648
_cell_length_b     6.40147
_cell_length_c     5.77904
_cell_angle_alpha  80.12286
_cell_angle_beta   70.30784
_cell_angle_gamma  68.61966
_cell_volume       171.84347
_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 0.48378 0.42111 0.13187 1.00000
  H1 H 0.93898 0.49000 0.30632 1.00000
  H2 H 0.86711 0.02246 0.26003 1.00000
  H3 H 0.21454 0.91808 0.75998 1.00000
  H4 H 0.28136 0.80602 0.70318 1.00000
  H5 H 0.84534 0.03839 0.39236 1.00000
  Cl1 Cl 0.53719 0.25895 0.87193 1.00000
  Cl2 Cl 0.68911 0.61280 0.13940 1.00000
  Cl3 Cl 0.14257 0.43218 0.43492 1.00000
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