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Li2Cd6Bi

Alexandria ALEX

Alex-ID: agm005673272 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd6Bi
Alex-ID
agm005673272
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
200.61
ų
Cell a
4.4187
Å
Cell b
7.0926
Å
Cell c
7.1397
Å
α angle
108.47
°
β angle
108.03
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd6Bi
Li
2.00 · 22.2%
Cd
6.00 · 66.7%
Bi
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.1270
eV/atom
Corrected total energy
-14.3933
eV
Raw total energy
-14.3933
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6438
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

LiCd3 LiCdBi Cd

Computed at

2023-07-08 11:42:31.294535

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: agm005673272).

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 agm005673272
data_agm005673272
_cell_length_a     4.41872
_cell_length_b     7.09261
_cell_length_c     7.13966
_cell_angle_alpha  108.47452
_cell_angle_beta   108.02602
_cell_angle_gamma  90.00000
_cell_volume       200.61382
_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 0.94657 0.17743 0.89315 1.00000
  Li2 Li 0.05343 0.82257 0.10685 1.00000
  Cd1 Cd 0.39229 0.85902 0.78458 1.00000
  Cd2 Cd 0.60771 0.14098 0.21542 1.00000
  Cd3 Cd 0.73180 0.84346 0.46361 1.00000
  Cd4 Cd 0.16971 0.48970 0.33943 1.00000
  Cd5 Cd 0.26820 0.15654 0.53639 1.00000
  Cd6 Cd 0.83029 0.51030 0.66057 1.00000
  Bi1 Bi 0.50000 0.50000 0.00000 1.00000
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