Navigation

HEAS Data Platform · Materials Science Database

Li6CdGe2

Alexandria ALEX

Alex-ID: agm005692897 · Space group: C2/m (#12)

Basic Information

Formula
Li6CdGe2
Alex-ID
agm005692897
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
168.44
ų
Cell a
4.6921
Å
Cell b
5.8191
Å
Cell c
9.1363
Å
α angle
108.57
°
β angle
131.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6CdGe2
Li
6.00 · 66.7%
Cd
1.00 · 11.1%
Ge
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1549
eV/atom
Formation energy
-0.1775
eV/atom
Corrected total energy
-23.2384
eV
Raw total energy
-23.2384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0265
eV
DOS at Fermi level
2.3579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_939_spg12

Decomposition

Li3Cd4 Li5Ge2 Li8Ge3

Computed at

2023-07-08 13:12:15.871878

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: agm005692897).

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 agm005692897
data_agm005692897
_cell_length_a     4.69214
_cell_length_b     5.81911
_cell_length_c     9.13629
_cell_angle_alpha  108.57062
_cell_angle_beta   131.70568
_cell_angle_gamma  89.99950
_cell_volume       168.44384
_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 0.66824 0.83334 0.21972 1.00000
  Li2 Li 0.59166 0.78940 0.57880 1.00000
  Li3 Li 0.66823 0.38638 0.21971 1.00000
  Li4 Li 0.33176 0.16666 0.78028 1.00000
  Li5 Li 0.40834 0.21060 0.42120 1.00000
  Li6 Li 0.33177 0.61362 0.78029 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ge1 Ge 0.10865 0.58917 0.17833 1.00000
  Ge2 Ge 0.89136 0.41083 0.82167 1.00000
Get direct link