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BeSi3

Alexandria ALEX

Alex-ID: agm005490442 · Space group: P6/mmm (#191)

Basic Information

Formula
BeSi3
Alex-ID
agm005490442
Elements
2
Sites
8
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
110.81
ų
Cell a
5.0595
Å
Cell b
5.0595
Å
Cell c
4.9940
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BeSi3
Be
2.00 · 25.0%
Si
6.00 · 75.0%

Energy & Stability

Energy above hull
0.4134
eV/atom
Formation energy
0.4134
eV/atom
Corrected total energy
-36.6835
eV
Raw total energy
-36.6835
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1000
eV
DOS at Fermi level
2.7788
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3_810_spg65

Decomposition

Si Be

Computed at

2023-03-18 09:04:33.157295

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: agm005490442).

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 agm005490442
data_agm005490442
_cell_length_a     5.05951
_cell_length_b     5.05951
_cell_length_c     4.99400
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.91428
_cell_volume       110.80794
_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 0.50016 0.49984 0.25000 1.00000
  Be2 Be 0.49984 0.50016 0.75000 1.00000
  Si1 Si 0.99982 0.00018 0.75000 1.00000
  Si2 Si 0.00018 0.99982 0.25000 1.00000
  Si3 Si 0.99954 0.50015 0.75000 1.00000
  Si4 Si 0.00046 0.49985 0.25000 1.00000
  Si5 Si 0.49985 0.00046 0.75000 1.00000
  Si6 Si 0.50015 0.99954 0.25000 1.00000
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