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LiCd2Hg3

Alexandria ALEX

Alex-ID: agm005601477 · Space group: Cmmm (#65)

Basic Information

Formula
LiCd2Hg3
Alex-ID
agm005601477
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
266.01
ų
Cell a
5.2395
Å
Cell b
7.9893
Å
Cell c
6.7266
Å
α angle
89.98
°
β angle
89.93
°
γ angle
70.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCd2Hg3
Li
2.00 · 16.7%
Cd
4.00 · 33.3%
Hg
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0310
eV/atom
Formation energy
-0.0883
eV/atom
Corrected total energy
-10.7466
eV
Raw total energy
-10.7466
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0097
eV
DOS at Fermi level
3.2346
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

LiCd3 Li3CdHg4 Hg

Computed at

2023-08-22 11:13:23.076589

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: agm005601477).

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 agm005601477
data_agm005601477
_cell_length_a     5.23948
_cell_length_b     7.98927
_cell_length_c     6.72664
_cell_angle_alpha  89.97823
_cell_angle_beta   89.93365
_cell_angle_gamma  70.85821
_cell_volume       266.00609
_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 0.33727 0.32545 0.00000 1.00000
  Li2 Li 0.66273 0.67455 1.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.33826 0.32348 0.50000 1.00000
  Cd4 Cd 0.66174 0.67652 0.50000 1.00000
  Hg1 Hg 0.82409 0.35084 0.76676 1.00000
  Hg2 Hg 0.50025 0.00000 0.23744 1.00000
  Hg3 Hg 0.17591 0.64916 0.23324 1.00000
  Hg4 Hg 0.82506 0.35084 0.23324 1.00000
  Hg5 Hg 0.17494 0.64916 0.76676 1.00000
  Hg6 Hg 0.49976 1.00000 0.76256 1.00000
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