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Tl8Hg3Se2

Alexandria ALEX

Alex-ID: agm005640098 · Space group: P2/m (#10)

Basic Information

Formula
Tl8Hg3Se2
Alex-ID
agm005640098
Elements
3
Sites
13
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
413.61
ų
Cell a
4.0677
Å
Cell b
12.4255
Å
Cell c
12.6117
Å
α angle
139.54
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Hg3Se2
Tl
8.00 · 61.5%
Hg
3.00 · 23.1%
Se
2.00 · 15.4%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-0.1209
eV/atom
Corrected total energy
-28.5655
eV
Raw total energy
-28.5655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0463
eV
DOS at Fermi level
4.2593
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C8_532_spg10

Decomposition

Tl4Hg3 Tl2Se

Computed at

2023-06-16 11:00:58.954875

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: agm005640098).

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 agm005640098
data_agm005640098
_cell_length_a     4.06766
_cell_length_b     12.42553
_cell_length_c     12.61172
_cell_angle_alpha  139.54304
_cell_angle_beta   89.99652
_cell_angle_gamma  90.00158
_cell_volume       413.61433
_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
  Tl1 Tl 0.99998 0.55143 0.17635 1.00000
  Tl2 Tl 0.00002 0.44857 0.82365 1.00000
  Tl3 Tl 0.99997 0.21091 0.35833 1.00000
  Tl4 Tl 0.00003 0.78909 0.64167 1.00000
  Tl5 Tl 0.50002 0.57668 0.68575 1.00000
  Tl6 Tl 0.50002 0.14668 0.75148 1.00000
  Tl7 Tl 0.49998 0.85332 0.24852 1.00000
  Tl8 Tl 0.49998 0.42332 0.31425 1.00000
  Hg1 Hg 0.50000 0.00000 0.00000 1.00000
  Hg2 Hg 0.00000 0.18038 0.98438 1.00000
  Hg3 Hg 1.00000 0.81962 0.01562 1.00000
  Se1 Se 0.49999 0.22241 0.54988 1.00000
  Se2 Se 0.50001 0.77759 0.45012 1.00000
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