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Tl8Hg5As

Alexandria ALEX

Alex-ID: agm006118424 · Space group: I-4 (#82)

Basic Information

Formula
Tl8Hg5As
Alex-ID
agm006118424
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
425.64
ų
Cell a
8.2097
Å
Cell b
8.2097
Å
Cell c
8.2097
Å
α angle
110.38
°
β angle
110.38
°
γ angle
107.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Hg5As
Tl
8.00 · 57.1%
Hg
5.00 · 35.7%
As
1.00 · 7.1%

Energy & Stability

Energy above hull
0.0248
eV/atom
Formation energy
0.0205
eV/atom
Corrected total energy
-25.0970
eV
Raw total energy
-25.0970
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9429
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Tl6Hg2As Tl4Hg3 As

Computed at

2023-08-11 01:41:05.666272

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: agm006118424).

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 agm006118424
data_agm006118424
_cell_length_a     8.20973
_cell_length_b     8.20973
_cell_length_c     8.20972
_cell_angle_alpha  110.37869
_cell_angle_beta   110.37869
_cell_angle_gamma  107.67113
_cell_volume       425.64125
_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 0.00409 0.75204 0.12161 1.00000
  Tl2 Tl 0.24796 0.36957 0.25206 1.00000
  Tl3 Tl 0.59510 0.83875 0.40306 1.00000
  Tl4 Tl 0.16125 0.56430 0.75634 1.00000
  Tl5 Tl 0.80796 0.40490 0.24366 1.00000
  Tl6 Tl 0.11752 0.99591 0.74794 1.00000
  Tl7 Tl 0.63043 0.88248 0.87839 1.00000
  Tl8 Tl 0.43570 0.19204 0.59694 1.00000
  Hg1 Hg 0.87878 0.26042 0.83863 1.00000
  Hg2 Hg 0.73958 0.57821 0.61836 1.00000
  Hg3 Hg 0.42179 0.04015 0.16137 1.00000
  Hg4 Hg 0.50000 0.50000 0.00000 1.00000
  Hg5 Hg 0.95985 0.12122 0.38164 1.00000
  As1 As 0.25000 0.75000 0.50000 1.00000
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