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Cs3Tl3Hg8

Alexandria ALEX

Alex-ID: agm008659972 · Space group: C2/m (#12)

Basic Information

Formula
Cs3Tl3Hg8
Alex-ID
agm008659972
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
503.30
ų
Cell a
10.2674
Å
Cell b
10.2674
Å
Cell c
10.9924
Å
α angle
58.03
°
β angle
58.03
°
γ angle
31.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl3Hg8
Cs
3.00 · 21.4%
Tl
3.00 · 21.4%
Hg
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0274
eV/atom
Formation energy
-0.1373
eV/atom
Corrected total energy
-14.4772
eV
Raw total energy
-14.4772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0382
eV
DOS at Fermi level
5.7291
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Cs(Tl2Hg)2 Cs2Hg7 CsHg2

Computed at

2024-05-09 14:00:42.386816

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: agm008659972).

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 agm008659972
data_agm008659972
_cell_length_a     10.26737
_cell_length_b     10.26737
_cell_length_c     10.99242
_cell_angle_alpha  58.02681
_cell_angle_beta   58.02681
_cell_angle_gamma  31.33400
_cell_volume       503.29711
_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 0.29281 0.29281 0.68630 1.00000
  Cs2 Cs 0.70719 0.70719 0.31370 1.00000
  Cs3 Cs 0.00000 0.00000 0.00000 1.00000
  Tl1 Tl 0.00000 0.00000 0.50000 1.00000
  Tl2 Tl 0.66828 0.66828 0.99831 1.00000
  Tl3 Tl 0.33172 0.33172 0.00169 1.00000
  Hg1 Hg 0.13032 0.13032 0.58788 1.00000
  Hg2 Hg 0.86968 0.86968 0.41212 1.00000
  Hg3 Hg 0.86337 0.86337 0.84230 1.00000
  Hg4 Hg 0.13663 0.13663 0.15770 1.00000
  Hg5 Hg 0.50456 0.50456 0.32283 1.00000
  Hg6 Hg 0.49544 0.49544 0.67717 1.00000
  Hg7 Hg 0.35161 0.35161 0.28555 1.00000
  Hg8 Hg 0.64839 0.64839 0.71445 1.00000
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