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Li2Cd6Hg

Alexandria ALEX

Alex-ID: agm005673280 · Space group: C2/m (#12)

Basic Information

Formula
Li2Cd6Hg
Alex-ID
agm005673280
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
189.23
ų
Cell a
4.2352
Å
Cell b
7.2313
Å
Cell c
6.9718
Å
α angle
110.47
°
β angle
107.68
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Cd6Hg
Li
2.00 · 22.2%
Cd
6.00 · 66.7%
Hg
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0347
eV/atom
Formation energy
-0.1248
eV/atom
Corrected total energy
-10.8533
eV
Raw total energy
-10.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
3.0666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_734_spg12

Decomposition

LiCd3 Hg

Computed at

2023-07-08 12:02:27.609577

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: agm005673280).

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 agm005673280
data_agm005673280
_cell_length_a     4.23517
_cell_length_b     7.23128
_cell_length_c     6.97175
_cell_angle_alpha  110.46983
_cell_angle_beta   107.68225
_cell_angle_gamma  90.00001
_cell_volume       189.22805
_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 0.94397 0.18003 0.88795 1.00000
  Li2 Li 0.05603 0.81997 0.11205 1.00000
  Cd1 Cd 0.39241 0.84624 0.78482 1.00000
  Cd2 Cd 0.60759 0.15376 0.21518 1.00000
  Cd3 Cd 0.72324 0.83505 0.44647 1.00000
  Cd4 Cd 0.16325 0.48948 0.32649 1.00000
  Cd5 Cd 0.27676 0.16495 0.55353 1.00000
  Cd6 Cd 0.83675 0.51052 0.67351 1.00000
  Hg1 Hg 0.50000 0.50000 0.00000 1.00000
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