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Tl3In8Hg3

Alexandria ALEX

Alex-ID: agm005684569 · Space group: C2/m (#12)

Basic Information

Formula
Tl3In8Hg3
Alex-ID
agm005684569
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
398.66
ų
Cell a
5.4159
Å
Cell b
8.8094
Å
Cell c
9.3130
Å
α angle
75.87
°
β angle
73.10
°
γ angle
72.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3In8Hg3
Tl
3.00 · 21.4%
In
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0528
eV/atom
Formation energy
0.0510
eV/atom
Corrected total energy
-29.6243
eV
Raw total energy
-29.6243
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2425
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

Hg In Tl4Hg3

Computed at

2023-06-29 12:24:28.274950

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: agm005684569).

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 agm005684569
data_agm005684569
_cell_length_a     5.41590
_cell_length_b     8.80943
_cell_length_c     9.31297
_cell_angle_alpha  75.87052
_cell_angle_beta   73.09605
_cell_angle_gamma  72.09777
_cell_volume       398.66407
_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 0.27301 0.72359 0.73040 1.00000
  Tl2 Tl 0.72699 0.27641 0.26960 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  In1 In 0.14732 0.12464 0.58072 1.00000
  In2 In 0.85268 0.87536 0.41928 1.00000
  In3 In 0.86069 0.41704 0.86158 1.00000
  In4 In 0.13931 0.58296 0.13842 1.00000
  In5 In 0.49909 0.64511 0.35670 1.00000
  In6 In 0.50091 0.35489 0.64330 1.00000
  In7 In 0.36300 0.01385 0.26014 1.00000
  In8 In 0.63700 0.98615 0.73986 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.63654 0.72253 0.00439 1.00000
  Hg3 Hg 0.36346 0.27747 0.99561 1.00000
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