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CsTl2(HgBi)2

Alexandria ALEX

Alex-ID: agm004553754 · Space group: R-3m (#166)

Basic Information

Formula
CsTl2(HgBi)2
Alex-ID
agm004553754
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
266.91
ų
Cell a
5.2624
Å
Cell b
5.2624
Å
Cell c
11.5365
Å
α angle
76.82
°
β angle
76.82
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl2(HgBi)2
Cs
1.00 · 14.3%
Tl
2.00 · 28.6%
Hg
2.00 · 28.6%
Bi
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0656
eV/atom
Formation energy
-0.0884
eV/atom
Corrected total energy
-14.6918
eV
Raw total energy
-14.6918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3749
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_139_spg166

Decomposition

CsHgBi Tl2Bi Hg

Computed at

2022-06-22 02:22:36.512810

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: agm004553754).

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 agm004553754
data_agm004553754
_cell_length_a     5.26243
_cell_length_b     5.26243
_cell_length_c     11.53653
_cell_angle_alpha  76.81613
_cell_angle_beta   76.81613
_cell_angle_gamma  60.00000
_cell_volume       266.91279
_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 0.00000 1.00000
  Tl1 Tl 0.14027 0.14027 0.57918 1.00000
  Tl2 Tl 0.85973 0.85973 0.42082 1.00000
  Hg1 Hg 0.75477 0.75477 0.73568 1.00000
  Hg2 Hg 0.24523 0.24523 0.26432 1.00000
  Bi1 Bi 0.57948 0.57948 0.26157 1.00000
  Bi2 Bi 0.42052 0.42052 0.73843 1.00000
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