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LiCd2Hg5Pb

Alexandria ALEX

Alex-ID: agm005154875 · Space group: Immm (#71)

Basic Information

Formula
LiCd2Hg5Pb
Alex-ID
agm005154875
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
244.40
ų
Cell a
5.0644
Å
Cell b
6.2682
Å
Cell c
8.6895
Å
α angle
111.14
°
β angle
106.94
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd2Hg5Pb
Li
1.00 · 11.1%
Cd
2.00 · 22.2%
Hg
5.00 · 55.6%
Pb
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1487
eV/atom
Formation energy
0.0691
eV/atom
Corrected total energy
-8.6518
eV
Raw total energy
-8.6518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.6901
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

LiCd3 Li3CdHg4 Pb Hg

Computed at

2023-01-08 09:05:18.187991

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: agm005154875).

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 agm005154875
data_agm005154875
_cell_length_a     5.06445
_cell_length_b     6.26823
_cell_length_c     8.68955
_cell_angle_alpha  111.14175
_cell_angle_beta   106.94241
_cell_angle_gamma  90.00000
_cell_volume       244.40320
_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 0.50000 0.00000 0.00000 1.00000
  Cd1 Cd 0.19239 0.19239 0.38479 1.00000
  Cd2 Cd 0.80761 0.80761 0.61521 1.00000
  Hg1 Hg 0.63799 0.87365 0.27598 1.00000
  Hg2 Hg 0.36201 0.12635 0.72402 1.00000
  Hg3 Hg 0.36201 0.59767 0.72402 1.00000
  Hg4 Hg 0.63799 0.40233 0.27598 1.00000
  Hg5 Hg 0.00000 0.00000 0.00000 1.00000
  Pb1 Pb 0.00000 0.50000 0.00000 1.00000
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