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Be2Si3

Alexandria ALEX

Alex-ID: agm005408807 · Space group: P-3m1 (#164)

Basic Information

Formula
Be2Si3
Alex-ID
agm005408807
Elements
2
Sites
5
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
65.66
ų
Cell a
3.6120
Å
Cell b
3.6120
Å
Cell c
5.8114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Be2Si3
Be
2.00 · 40.0%
Si
3.00 · 60.0%

Energy & Stability

Energy above hull
0.3352
eV/atom
Formation energy
0.3352
eV/atom
Corrected total energy
-22.0454
eV
Raw total energy
-22.0454
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
1.1893
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_1_spg164

Decomposition

Si Be

Computed at

2023-03-17 10:26:37.513316

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: agm005408807).

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 agm005408807
data_agm005408807
_cell_length_a     3.61201
_cell_length_b     3.61201
_cell_length_c     5.81145
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       65.66162
_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 0.66667 0.33333 0.21187 1.00000
  Be2 Be 0.33333 0.66667 0.78813 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.66667 0.33333 0.62182 1.00000
  Si3 Si 0.33333 0.66667 0.37818 1.00000
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