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Cs3Tl5Hg2

Alexandria ALEX

Alex-ID: agm003344784 · Space group: Ibam (#72)

Alexandria Database API

Basic Information

Formula
Cs3Tl5Hg2
Alex-ID
agm003344784
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
834.94
ų
Cell a
7.8893
Å
Cell b
11.0593
Å
Cell c
11.0593
Å
α angle
76.04
°
β angle
69.10
°
γ angle
69.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3Tl5Hg2
Cs
6.00 · 30.0%
Tl
10.00 · 50.0%
Hg
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0500
eV/atom
Formation energy
-0.0905
eV/atom
Corrected total energy
-32.0554
eV
Raw total energy
-32.0554
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0152
eV
DOS at Fermi level
11.8257
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

CsTl3 CsHg2 CsTl2

Computed at

2022-02-04 16:09:09.691898

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: agm003344784).

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 agm003344784
data_agm003344784
_cell_length_a     7.88930
_cell_length_b     11.05926
_cell_length_c     11.05926
_cell_angle_alpha  76.03912
_cell_angle_beta   69.10340
_cell_angle_gamma  69.10337
_cell_volume       834.93838
_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 0.25000 0.00000 0.00000 1.00000
  Cs2 Cs 0.75000 0.00000 0.00000 1.00000
  Cs3 Cs 0.37903 0.39026 0.85167 1.00000
  Cs4 Cs 0.62097 0.60974 0.14833 1.00000
  Cs5 Cs 0.87903 0.85167 0.39026 1.00000
  Cs6 Cs 0.12097 0.14833 0.60974 1.00000
  Tl1 Tl 0.25000 0.50000 0.50000 1.00000
  Tl2 Tl 0.75000 0.50000 0.50000 1.00000
  Tl3 Tl 0.49669 0.75331 0.75331 1.00000
  Tl4 Tl 0.00331 0.24669 0.24669 1.00000
  Tl5 Tl 0.50331 0.24669 0.24669 1.00000
  Tl6 Tl 0.99669 0.75331 0.75331 1.00000
  Tl7 Tl 0.13203 0.48786 0.24809 1.00000
  Tl8 Tl 0.86797 0.51214 0.75191 1.00000
  Tl9 Tl 0.63203 0.24809 0.48786 1.00000
  Tl10 Tl 0.36797 0.75191 0.51214 1.00000
  Hg1 Hg 0.15151 0.69360 0.00338 1.00000
  Hg2 Hg 0.84849 0.30640 0.99662 1.00000
  Hg3 Hg 0.65151 0.00338 0.69360 1.00000
  Hg4 Hg 0.34849 0.99662 0.30640 1.00000
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