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CsLiHg6

Alexandria ALEX

Alex-ID: agm005820173 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CsLiHg6
Alex-ID
agm005820173
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
248.04
ų
Cell a
6.3958
Å
Cell b
6.7661
Å
Cell c
6.7742
Å
α angle
67.46
°
β angle
70.51
°
γ angle
70.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiHg6
Cs
1.00 · 12.5%
Li
1.00 · 12.5%
Hg
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0379
eV/atom
Formation energy
-0.1543
eV/atom
Corrected total energy
-6.1700
eV
Raw total energy
-6.1700
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0253
eV
DOS at Fermi level
3.7239
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_114_spg12

Decomposition

Cs5Hg19 LiHg Hg

Computed at

2023-07-24 22:57:24.434961

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: agm005820173).

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 agm005820173
data_agm005820173
_cell_length_a     6.39580
_cell_length_b     6.76607
_cell_length_c     6.77418
_cell_angle_alpha  67.45558
_cell_angle_beta   70.51197
_cell_angle_gamma  70.53809
_cell_volume       248.04138
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.62279 0.62478 0.04723 1.00000
  Hg2 Hg 0.62270 0.04727 0.62475 1.00000
  Hg3 Hg 0.02213 0.62719 0.62728 1.00000
  Hg4 Hg 0.97787 0.37281 0.37272 1.00000
  Hg5 Hg 0.37730 0.95273 0.37525 1.00000
  Hg6 Hg 0.37721 0.37522 0.95277 1.00000
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