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Cs2LiHg

Alexandria ALEX

Alex-ID: agm005490344 · Space group: I-42d (#122)

Basic Information

Formula
Cs2LiHg
Alex-ID
agm005490344
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
466.04
ų
Cell a
8.5902
Å
Cell b
8.5902
Å
Cell c
8.5902
Å
α angle
103.00
°
β angle
103.00
°
γ angle
123.37
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiHg
Cs
4.00 · 50.0%
Li
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2762
eV/atom
Formation energy
0.1035
eV/atom
Corrected total energy
-7.1473
eV
Raw total energy
-7.1473
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.6744
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Li4Hg3 Cs2Hg Cs

Computed at

2023-03-19 00:53:43.576365

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: agm005490344).

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 agm005490344
data_agm005490344
_cell_length_a     8.59016
_cell_length_b     8.59016
_cell_length_c     8.59016
_cell_angle_alpha  103.00262
_cell_angle_beta   103.00262
_cell_angle_gamma  123.36762
_cell_volume       466.04168
_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
  Cs1 Cs 0.62500 0.10067 0.97567 1.00000
  Cs2 Cs 0.12500 0.64933 0.02433 1.00000
  Cs3 Cs 0.89933 0.87500 0.52433 1.00000
  Cs4 Cs 0.35067 0.37500 0.47567 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
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