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Li2Cd2Ge3

Alexandria ALEX

Alex-ID: agm009724554 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd2Ge3
Alex-ID
agm009724554
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
141.69
ų
Cell a
5.2288
Å
Cell b
5.2288
Å
Cell c
7.7908
Å
α angle
68.54
°
β angle
68.54
°
γ angle
46.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd2Ge3
Li
2.00 · 28.6%
Cd
2.00 · 28.6%
Ge
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1504
eV/atom
Formation energy
-0.0312
eV/atom
Corrected total energy
-19.7450
eV
Raw total energy
-19.7450
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
1.9583
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_0_spg12

Decomposition

LiCd3 Ge LiGe

Computed at

2024-06-24 11:51:18.752202

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: agm009724554).

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 agm009724554
data_agm009724554
_cell_length_a     5.22881
_cell_length_b     5.22881
_cell_length_c     7.79075
_cell_angle_alpha  68.54212
_cell_angle_beta   68.54212
_cell_angle_gamma  46.48102
_cell_volume       141.68924
_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 0.50020 0.50020 0.71819 1.00000
  Li2 Li 0.49980 0.49980 0.28181 1.00000
  Cd1 Cd 0.24587 0.24587 0.14252 1.00000
  Cd2 Cd 0.75413 0.75413 0.85748 1.00000
  Ge1 Ge 0.00000 0.00000 0.00000 1.00000
  Ge2 Ge 0.76005 0.76005 0.38977 1.00000
  Ge3 Ge 0.23995 0.23995 0.61023 1.00000
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