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BeSb

Alexandria ALEX

Alex-ID: agm004450271 · Space group: P4/m (#83)

Basic Information

Formula
BeSb
Alex-ID
agm004450271
Elements
2
Sites
16
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
480.33
ų
Cell a
10.8722
Å
Cell b
10.8722
Å
Cell c
4.0635
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeSb
Be
8.00 · 50.0%
Sb
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3719
eV/atom
Formation energy
0.3719
eV/atom
Corrected total energy
-56.8376
eV
Raw total energy
-56.8376
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1109
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2154_spg83

Decomposition

Sb Be

Computed at

2022-05-29 13:53:42.628793

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: agm004450271).

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 agm004450271
data_agm004450271
_cell_length_a     10.87216
_cell_length_b     10.87216
_cell_length_c     4.06353
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       480.32517
_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 0.73853 0.63426 0.50000 1.00000
  Be2 Be 0.26147 0.36574 0.50000 1.00000
  Be3 Be 0.36574 0.73853 0.50000 1.00000
  Be4 Be 0.63426 0.26147 0.50000 1.00000
  Be5 Be 0.92933 0.41949 0.00000 1.00000
  Be6 Be 0.07067 0.58051 0.00000 1.00000
  Be7 Be 0.58051 0.92933 0.00000 1.00000
  Be8 Be 0.41949 0.07067 0.00000 1.00000
  Sb1 Sb 0.80423 0.40365 0.50000 1.00000
  Sb2 Sb 0.19577 0.59635 0.50000 1.00000
  Sb3 Sb 0.59635 0.80423 0.50000 1.00000
  Sb4 Sb 0.40365 0.19577 0.50000 1.00000
  Sb5 Sb 0.85822 0.64709 0.00000 1.00000
  Sb6 Sb 0.14178 0.35291 0.00000 1.00000
  Sb7 Sb 0.35291 0.85822 0.00000 1.00000
  Sb8 Sb 0.64709 0.14178 0.00000 1.00000
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