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Tl12Hg5As2

Alexandria ALEX

Alex-ID: agm005643187 · Space group: C2/m (#12)

Basic Information

Formula
Tl12Hg5As2
Alex-ID
agm005643187
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
578.41
ų
Cell a
6.8543
Å
Cell b
9.2672
Å
Cell c
9.8065
Å
α angle
97.19
°
β angle
110.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl12Hg5As2
Tl
12.00 · 63.2%
Hg
5.00 · 26.3%
As
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0516
eV/atom
Formation energy
0.0474
eV/atom
Corrected total energy
-38.5989
eV
Raw total energy
-38.5989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0225
eV
DOS at Fermi level
9.4154
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_33_spg12

Decomposition

Tl6Hg2As Tl4Hg3 As

Computed at

2023-06-23 03:42:53.806306

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: agm005643187).

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 agm005643187
data_agm005643187
_cell_length_a     6.85435
_cell_length_b     9.26722
_cell_length_c     9.80655
_cell_angle_alpha  97.18855
_cell_angle_beta   110.45540
_cell_angle_gamma  90.00000
_cell_volume       578.41204
_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 0.05738 0.20915 0.11475 1.00000
  Tl2 Tl 0.39248 0.91841 0.30721 1.00000
  Tl3 Tl 0.91473 0.91841 0.30721 1.00000
  Tl4 Tl 0.40397 0.53298 0.31395 1.00000
  Tl5 Tl 0.90998 0.53298 0.31395 1.00000
  Tl6 Tl 0.50546 0.68753 0.01092 1.00000
  Tl7 Tl 0.49454 0.31247 0.98908 1.00000
  Tl8 Tl 0.59603 0.46702 0.68605 1.00000
  Tl9 Tl 0.09002 0.46702 0.68605 1.00000
  Tl10 Tl 0.60752 0.08159 0.69279 1.00000
  Tl11 Tl 0.08527 0.08159 0.69279 1.00000
  Tl12 Tl 0.94262 0.79085 0.88525 1.00000
  Hg1 Hg 0.77243 0.76322 0.54486 1.00000
  Hg2 Hg 0.68224 0.23389 0.36448 1.00000
  Hg3 Hg 0.00000 0.50000 0.00000 1.00000
  Hg4 Hg 0.31776 0.76611 0.63552 1.00000
  Hg5 Hg 0.22757 0.23678 0.45514 1.00000
  As1 As 0.68206 1.00000 1.00000 1.00000
  As2 As 0.31794 0.00000 0.00000 1.00000
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