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LiBe3

Alexandria ALEX

Alex-ID: agm005493837 · Space group: I4/mmm (#139)

Basic Information

Formula
LiBe3
Alex-ID
agm005493837
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
72.88
ų
Cell a
7.1847
Å
Cell b
7.1847
Å
Cell c
7.1847
Å
α angle
153.66
°
β angle
153.66
°
γ angle
37.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiBe3
Li
2.00 · 25.0%
Be
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2243
eV/atom
Formation energy
0.2243
eV/atom
Corrected total energy
-24.3906
eV
Raw total energy
-24.3906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3987
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Be Li

Computed at

2023-03-19 00:51:23.170720

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: agm005493837).

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 agm005493837
data_agm005493837
_cell_length_a     7.18471
_cell_length_b     7.18471
_cell_length_c     7.18471
_cell_angle_alpha  153.66375
_cell_angle_beta   153.66375
_cell_angle_gamma  37.58852
_cell_volume       72.88442
_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 0.62420 0.62420 0.00000 1.00000
  Li2 Li 0.37580 0.37580 0.00000 1.00000
  Be1 Be 0.00000 0.50000 0.50000 1.00000
  Be2 Be 0.50000 0.00000 0.50000 1.00000
  Be3 Be 0.75000 0.25000 0.50000 1.00000
  Be4 Be 0.25000 0.75000 0.50000 1.00000
  Be5 Be 0.87133 0.87133 0.00000 1.00000
  Be6 Be 0.12867 0.12867 0.00000 1.00000
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