Navigation

HEAS Data Platform · Materials Science Database

LiBe3

Alexandria ALEX

Alex-ID: agm005493841 · Space group: Cmcm (#63)

Basic Information

Formula
LiBe3
Alex-ID
agm005493841
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
72.23
ų
Cell a
4.5668
Å
Cell b
4.5668
Å
Cell c
3.6201
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.92
°

Composition

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

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
0.1518
eV/atom
Corrected total energy
-24.9709
eV
Raw total energy
-24.9709
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.1840
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1764_spg12

Decomposition

Be Li

Computed at

2023-03-19 00:51:09.441978

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: agm005493841).

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 agm005493841
data_agm005493841
_cell_length_a     4.56683
_cell_length_b     4.56683
_cell_length_c     3.62006
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.91888
_cell_volume       72.23210
_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 0.62222 0.37778 0.75000 1.00000
  Li2 Li 0.37778 0.62222 0.25000 1.00000
  Be1 Be 0.12493 0.87507 0.75000 1.00000
  Be2 Be 0.87507 0.12493 0.25000 1.00000
  Be3 Be 0.64234 0.89694 0.75000 1.00000
  Be4 Be 0.35766 0.10306 0.25000 1.00000
  Be5 Be 0.89694 0.64234 0.25000 1.00000
  Be6 Be 0.10306 0.35766 0.75000 1.00000
Get direct link