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Cs2SiHg

Alexandria ALEX

Alex-ID: agm005490341 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SiHg
Alex-ID
agm005490341
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
491.96
ų
Cell a
12.2346
Å
Cell b
12.2346
Å
Cell c
12.2346
Å
α angle
148.73
°
β angle
148.73
°
γ angle
44.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SiHg
Cs
4.00 · 50.0%
Si
2.00 · 25.0%
Hg
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6694
eV/atom
Formation energy
0.5190
eV/atom
Corrected total energy
-10.8419
eV
Raw total energy
-10.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.0109
Total magnetisation
4.0027
μB

Additional Information

Prototype ID

ABC2_234_spg122

Decomposition

CsSi CsHg

Computed at

2023-03-19 04:51:58.756905

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: agm005490341).

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 agm005490341
data_agm005490341
_cell_length_a     12.23455
_cell_length_b     12.23455
_cell_length_c     12.23455
_cell_angle_alpha  148.72826
_cell_angle_beta   148.72826
_cell_angle_gamma  44.81144
_cell_volume       491.95546
_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 0.14317 0.62500 0.01817 1.00000
  Cs2 Cs 0.60683 0.12500 0.98183 1.00000
  Cs3 Cs 0.37500 0.39317 0.51817 1.00000
  Cs4 Cs 0.87500 0.85683 0.48183 1.00000
  Si1 Si 0.25000 0.75000 0.50000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.00000 0.00000 0.00000 1.00000
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