Navigation

HEAS Data Platform · Materials Science Database

Li(BeCd)2

Alexandria ALEX

Alex-ID: agm002929720 · Space group: I4/mmm (#139)

Basic Information

Formula
Li(BeCd)2
Alex-ID
agm002929720
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.27
ų
Cell a
2.9990
Å
Cell b
2.9990
Å
Cell c
8.9575
Å
α angle
80.36
°
β angle
80.36
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(BeCd)2
Be
2.00 · 40.0%
Li
1.00 · 20.0%
Cd
2.00 · 40.0%

Energy & Stability

Energy above hull
0.3289
eV/atom
Formation energy
0.2039
eV/atom
Corrected total energy
-10.1939
eV
Raw total energy
-10.1939
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3202
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_168_spg139

Decomposition

LiCd2 Be

Computed at

2016-12-08 06:49:07

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: agm002929720).

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 agm002929720
data_agm002929720
_cell_length_a     2.99902
_cell_length_b     2.99902
_cell_length_c     8.95749
_cell_angle_alpha  80.36315
_cell_angle_beta   80.36315
_cell_angle_gamma  90.00000
_cell_volume       78.27444
_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 0.75000 0.25000 0.50000 1.00000
  Be2 Be 0.25000 0.75000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.38311 0.38311 0.23377 1.00000
  Cd2 Cd 0.61689 0.61689 0.76623 1.00000
Get direct link