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BeBSb

Alexandria ALEX

Alex-ID: agm002036070 · Space group: Cm (#8)

Basic Information

Formula
BeBSb
Alex-ID
agm002036070
Elements
3
Sites
12
Space group
Cm (#8)
Crystal system
monoclinic
Volume
181.00
ų
Cell a
10.5337
Å
Cell b
3.1934
Å
Cell c
5.4412
Å
α angle
90.00
°
β angle
98.56
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeBSb
Sb
4.00 · 33.3%
B
4.00 · 33.3%
Be
4.00 · 33.3%

Energy & Stability

Energy above hull
0.3023
eV/atom
Formation energy
0.2482
eV/atom
Corrected total energy
-55.1251
eV
Raw total energy
-55.1251
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0197
eV
DOS at Fermi level
2.9947
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3702_spg8

Decomposition

Be BeB2 Sb

Computed at

2021-09-28 19:50:24

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: agm002036070).

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 agm002036070
data_agm002036070
_cell_length_a     10.53370
_cell_length_b     3.19338
_cell_length_c     5.44124
_cell_angle_alpha  90.00000
_cell_angle_beta   98.55647
_cell_angle_gamma  90.00000
_cell_volume       180.99555
_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
  Sb1 Sb 0.83918 0.00000 0.40718 1.00000
  Sb2 Sb 0.83918 0.50000 0.90718 1.00000
  Sb3 Sb 0.48112 0.00000 0.92406 1.00000
  Sb4 Sb 0.48112 0.50000 0.42406 1.00000
  B1 B 0.25350 0.00000 0.85841 1.00000
  B2 B 0.25350 0.50000 0.35841 1.00000
  B3 B 0.20522 0.00000 0.17543 1.00000
  B4 B 0.20522 0.50000 0.67543 1.00000
  Be1 Be 0.16394 0.00000 0.49845 1.00000
  Be2 Be 0.16394 0.50000 0.99845 1.00000
  Be3 Be 0.01696 0.00000 0.12024 1.00000
  Be4 Be 0.01696 0.50000 0.62024 1.00000
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