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Tl2Hg5Se

Alexandria ALEX

Alex-ID: agm006019945 · Space group: P1 (#1)

Basic Information

Formula
Tl2Hg5Se
Alex-ID
agm006019945
Elements
3
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
253.28
ų
Cell a
7.3526
Å
Cell b
10.5300
Å
Cell c
8.7455
Å
α angle
30.80
°
β angle
59.72
°
γ angle
78.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Hg5Se
Tl
2.00 · 25.0%
Hg
5.00 · 62.5%
Se
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0906
eV/atom
Formation energy
-0.0489
eV/atom
Corrected total energy
-10.4186
eV
Raw total energy
-10.4186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5434
eV
DOS at Fermi level
0.4544
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C5_858_spg5

Decomposition

Hg Tl2Se

Computed at

2023-09-04 15:03:38

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: agm006019945).

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 agm006019945
data_agm006019945
_cell_length_a     7.35259
_cell_length_b     10.52999
_cell_length_c     8.74548
_cell_angle_alpha  30.80441
_cell_angle_beta   59.71868
_cell_angle_gamma  78.62642
_cell_volume       253.27809
_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 0.03961 0.66737 0.58531 1.00000
  Tl2 Tl 0.74413 0.15307 0.54956 1.00000
  Hg1 Hg 0.52500 0.61045 0.42779 1.00000
  Hg2 Hg 0.79249 0.15656 0.97633 1.00000
  Hg3 Hg 0.04692 0.69591 0.09185 1.00000
  Hg4 Hg 0.27828 0.14188 0.26896 1.00000
  Hg5 Hg 0.52327 0.65734 0.87639 1.00000
  Se1 Se 0.27331 0.14042 0.77781 1.00000
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