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Tl4Hg2Se5

Alexandria ALEX

Alex-ID: agm005657044 · Space group: Cm (#8)

Basic Information

Formula
Tl4Hg2Se5
Alex-ID
agm005657044
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
437.15
ų
Cell a
6.5015
Å
Cell b
6.5015
Å
Cell c
10.8531
Å
α angle
80.18
°
β angle
80.18
°
γ angle
77.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Hg2Se5
Tl
4.00 · 36.4%
Hg
2.00 · 18.2%
Se
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1153
eV/atom
Formation energy
-0.1534
eV/atom
Corrected total energy
-29.3279
eV
Raw total energy
-29.3279
eV

Electronic Structure

Indirect band gap
0.6774
eV
Direct band gap
0.7654
eV
DOS at Fermi level
-0.3526
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1100_spg8

Decomposition

Tl2Se5 HgSe Tl2Se

Computed at

2023-06-22 15:01:21.896434

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: agm005657044).

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 agm005657044
data_agm005657044
_cell_length_a     6.50153
_cell_length_b     6.50153
_cell_length_c     10.85308
_cell_angle_alpha  80.18071
_cell_angle_beta   80.18071
_cell_angle_gamma  77.56711
_cell_volume       437.14788
_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 0.98640 0.98640 0.02491 1.00000
  Tl2 Tl 0.99049 0.99049 0.53121 1.00000
  Tl3 Tl 0.22762 0.22762 0.27121 1.00000
  Tl4 Tl 0.68264 0.68264 0.87774 1.00000
  Hg1 Hg 0.41569 0.41569 0.73133 1.00000
  Hg2 Hg 0.57995 0.57995 0.27115 1.00000
  Se1 Se 0.14103 0.74268 0.75775 1.00000
  Se2 Se 0.94596 0.46302 0.12709 1.00000
  Se3 Se 0.46302 0.94596 0.12709 1.00000
  Se4 Se 0.74268 0.14103 0.75775 1.00000
  Se5 Se 0.36758 0.36758 0.45150 1.00000
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