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Tl8Hg3

Alexandria ALEX

Alex-ID: agm008310258 · Space group: P1 (#1)

Basic Information

Formula
Tl8Hg3
Alex-ID
agm008310258
Elements
2
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.09
ų
Cell a
6.2949
Å
Cell b
6.5106
Å
Cell c
8.5636
Å
α angle
101.20
°
β angle
107.48
°
γ angle
84.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Hg3
Tl
8.00 · 72.7%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0180
eV/atom
Formation energy
0.0151
eV/atom
Corrected total energy
-19.8467
eV
Raw total energy
-19.8467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0178
eV
DOS at Fermi level
4.9486
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B8_20_spg8

Decomposition

Tl4Hg3 Tl

Computed at

2024-03-15 03:15:14.124380

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: agm008310258).

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 agm008310258
data_agm008310258
_cell_length_a     6.29487
_cell_length_b     6.51056
_cell_length_c     8.56362
_cell_angle_alpha  101.20376
_cell_angle_beta   107.48244
_cell_angle_gamma  84.41233
_cell_volume       328.08756
_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 0.65421 0.99791 0.63814 1.00000
  Tl2 Tl 0.80605 0.61055 0.34241 1.00000
  Tl3 Tl 0.46147 0.36551 0.91709 1.00000
  Tl4 Tl 0.24789 0.74507 0.17632 1.00000
  Tl5 Tl 0.90752 0.50013 0.75306 1.00000
  Tl6 Tl 0.08109 0.09986 0.47056 1.00000
  Tl7 Tl 0.02230 0.23315 0.07365 1.00000
  Tl8 Tl 0.35997 0.53868 0.53191 1.00000
  Hg1 Hg 0.20586 0.89923 0.80305 1.00000
  Hg2 Hg 0.70015 0.83755 0.01342 1.00000
  Hg3 Hg 0.55348 0.17237 0.28039 1.00000
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