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Be(S4Cl)2

Alexandria ALEX

Alex-ID: agm006029005 · Space group: P-1 (#2)

Basic Information

Formula
Be(S4Cl)2
Alex-ID
agm006029005
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
308.89
ų
Cell a
3.4566
Å
Cell b
21.6775
Å
Cell c
16.5401
Å
α angle
14.94
°
β angle
83.81
°
γ angle
80.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be(S4Cl)2
Be
1.00 · 9.1%
S
8.00 · 72.7%
Cl
2.00 · 18.2%

Energy & Stability

Energy above hull
0.3601
eV/atom
Formation energy
-0.4451
eV/atom
Corrected total energy
-44.1497
eV
Raw total energy
-38.8420
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0109
eV
DOS at Fermi level
2.3367
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_1323_spg2

Decomposition

Be(S3Cl)2 S8Cl BeS

Computed at

2023-09-25 07:22:09

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: agm006029005).

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 agm006029005
data_agm006029005
_cell_length_a     3.45665
_cell_length_b     21.67748
_cell_length_c     16.54012
_cell_angle_alpha  14.93840
_cell_angle_beta   83.80798
_cell_angle_gamma  80.56727
_cell_volume       308.89189
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.95744 0.64136 0.28867 1.00000
  S2 S 0.97133 0.15537 0.27791 1.00000
  S3 S 0.04256 0.35864 0.71133 1.00000
  S4 S 0.19397 0.46083 0.00360 1.00000
  S5 S 0.02867 0.84463 0.72209 1.00000
  S6 S 0.53296 0.09898 0.81116 1.00000
  S7 S 0.46704 0.90102 0.18884 1.00000
  S8 S 0.80603 0.53917 0.99640 1.00000
  Cl1 Cl 0.70484 0.25905 0.46293 1.00000
  Cl2 Cl 0.29516 0.74095 0.53707 1.00000
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