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Be2BS

Alexandria ALEX

Alex-ID: agm002033802 · Space group: Pm (#6)

Basic Information

Formula
Be2BS
Alex-ID
agm002033802
Elements
3
Sites
8
Space group
Pm (#6)
Crystal system
monoclinic
Volume
97.70
ų
Cell a
3.7859
Å
Cell b
3.1717
Å
Cell c
8.2633
Å
α angle
90.00
°
β angle
100.06
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2BS
Be
4.00 · 50.0%
S
2.00 · 25.0%
B
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3142
eV/atom
Formation energy
-0.4258
eV/atom
Corrected total energy
-39.9213
eV
Raw total energy
-38.5944
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1818
eV
DOS at Fermi level
1.7329
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

ABC2_3655_spg6

Decomposition

BeB2 Be BeS

Computed at

2021-09-28 14:14:53

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: agm002033802).

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 agm002033802
data_agm002033802
_cell_length_a     3.78590
_cell_length_b     3.17167
_cell_length_c     8.26331
_cell_angle_alpha  90.00000
_cell_angle_beta   100.06147
_cell_angle_gamma  90.00000
_cell_volume       97.69664
_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 0.26257 0.50000 0.91239 1.00000
  Be2 Be 0.83120 0.00000 0.78148 1.00000
  Be3 Be 0.14328 0.50000 0.43495 1.00000
  Be4 Be 0.08375 0.00000 0.07660 1.00000
  S1 S 0.95509 0.50000 0.65378 1.00000
  S2 S 0.28979 0.00000 0.32716 1.00000
  B1 B 0.56720 0.00000 0.97196 1.00000
  B2 B 0.76945 0.50000 0.98587 1.00000
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