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Cs13Hg6

Alexandria ALEX

Alex-ID: agm067441122 · Space group: Im-3 (#204)

Basic Information

Formula
Cs13Hg6
Alex-ID
agm067441122
Elements
2
Sites
19
Space group
Im-3 (#204)
Crystal system
cubic
Volume
1,417.95
ų
Cell a
12.2582
Å
Cell b
12.2582
Å
Cell c
12.2582
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs13Hg6
Cs
13.00 · 68.4%
Hg
6.00 · 31.6%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.1350
eV/atom
Corrected total energy
-15.8649
eV
Raw total energy
-15.8649
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8714
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A6B13_20_spg204

Decomposition

Cs2Hg Cs

Computed at

2025-02-27 04:28:24

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: agm067441122).

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 agm067441122
data_agm067441122
_cell_length_a     12.25821
_cell_length_b     12.25821
_cell_length_c     12.25821
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       1417.94630
_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 0.13108 0.81399 0.31709 1.00000
  Cs2 Cs 0.50310 0.18601 0.31709 1.00000
  Cs3 Cs 0.49690 0.81399 0.68291 1.00000
  Cs4 Cs 0.86892 0.18601 0.68291 1.00000
  Cs5 Cs 0.81399 0.31709 0.13108 1.00000
  Cs6 Cs 0.18601 0.31709 0.50310 1.00000
  Cs7 Cs 0.81399 0.68291 0.49690 1.00000
  Cs8 Cs 0.18601 0.68291 0.86892 1.00000
  Cs9 Cs 0.31709 0.13108 0.81399 1.00000
  Cs10 Cs 0.31709 0.50310 0.18601 1.00000
  Cs11 Cs 0.68291 0.49690 0.81399 1.00000
  Cs12 Cs 0.68291 0.86892 0.18601 1.00000
  Cs13 Cs 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.50000 0.89317 0.39317 1.00000
  Hg2 Hg 0.50000 0.10683 0.60683 1.00000
  Hg3 Hg 0.89317 0.39317 0.50000 1.00000
  Hg4 Hg 0.10683 0.60683 0.50000 1.00000
  Hg5 Hg 0.39317 0.50000 0.89317 1.00000
  Hg6 Hg 0.60683 0.50000 0.10683 1.00000
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