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LiBeSi

Alexandria ALEX

Alex-ID: agm005696022 · Space group: Imma (#74)

Basic Information

Formula
LiBeSi
Alex-ID
agm005696022
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
75.50
ų
Cell a
4.6168
Å
Cell b
4.7150
Å
Cell c
4.7150
Å
α angle
64.40
°
β angle
60.69
°
γ angle
60.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBeSi
Li
2.00 · 33.3%
Be
2.00 · 33.3%
Si
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
0.0131
eV/atom
Corrected total energy
-22.0472
eV
Raw total energy
-22.0472
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0668
eV
DOS at Fermi level
2.3672
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Be LiSi

Computed at

2023-06-17 17:54:50.588934

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: agm005696022).

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 agm005696022
data_agm005696022
_cell_length_a     4.61675
_cell_length_b     4.71498
_cell_length_c     4.71498
_cell_angle_alpha  64.40361
_cell_angle_beta   60.68677
_cell_angle_gamma  60.68677
_cell_volume       75.49602
_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
  Li1 Li 0.88048 0.36952 0.36952 1.00000
  Li2 Li 0.11952 0.63048 0.63048 1.00000
  Be1 Be 0.00000 0.00000 0.00000 1.00000
  Be2 Be 0.50000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
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