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Cs2SiHg6

Alexandria ALEX

Alex-ID: agm097400933 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs2SiHg6
Alex-ID
agm097400933
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
319.18
ų
Cell a
5.1951
Å
Cell b
5.1951
Å
Cell c
11.8263
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SiHg6
Cs
2.00 · 22.2%
Si
1.00 · 11.1%
Hg
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1437
eV/atom
Formation energy
-0.0321
eV/atom
Corrected total energy
-9.5906
eV
Raw total energy
-9.5906
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0084
eV
DOS at Fermi level
3.0770
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Cs2Hg7 CsHg2 Si

Computed at

2025-04-07 06:08:33

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: agm097400933).

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 agm097400933
data_agm097400933
_cell_length_a     5.19506
_cell_length_b     5.19506
_cell_length_c     11.82632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       319.17646
_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 0.74328 1.00000
  Cs2 Cs 0.00000 0.00000 0.25672 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.50000 0.50000 0.81848 1.00000
  Hg2 Hg 0.50000 0.50000 0.18152 1.00000
  Hg3 Hg 0.50000 0.00000 0.50000 1.00000
  Hg4 Hg 0.50000 0.00000 0.00000 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
  Hg6 Hg 0.00000 0.50000 0.00000 1.00000
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