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Tl5(In2Hg)2

Alexandria ALEX

Alex-ID: agm005644100 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(In2Hg)2
Alex-ID
agm005644100
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
346.99
ų
Cell a
3.3226
Å
Cell b
9.3649
Å
Cell c
11.6007
Å
α angle
103.61
°
β angle
98.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(In2Hg)2
Tl
5.00 · 45.5%
In
4.00 · 36.4%
Hg
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0808
eV/atom
Formation energy
0.0776
eV/atom
Corrected total energy
-22.7787
eV
Raw total energy
-22.7787
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2077
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_663_spg12

Decomposition

Tl6In In Tl4Hg3

Computed at

2023-06-24 09:06:05.912199

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: agm005644100).

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 agm005644100
data_agm005644100
_cell_length_a     3.32257
_cell_length_b     9.36494
_cell_length_c     11.60066
_cell_angle_alpha  103.61223
_cell_angle_beta   98.23342
_cell_angle_gamma  90.00000
_cell_volume       346.99455
_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 0.75422 0.17553 0.50843 1.00000
  Tl2 Tl 0.24578 0.82447 0.49157 1.00000
  Tl3 Tl 0.87379 0.77556 0.74759 1.00000
  Tl4 Tl 0.50000 0.00000 0.00000 1.00000
  Tl5 Tl 0.12621 0.22444 0.25241 1.00000
  In1 In 0.37584 0.11504 0.75168 1.00000
  In2 In 0.00496 0.67255 0.00991 1.00000
  In3 In 0.62416 0.88496 0.24832 1.00000
  In4 In 0.99504 0.32745 0.99009 1.00000
  Hg1 Hg 0.87358 0.43867 0.74715 1.00000
  Hg2 Hg 0.12642 0.56133 0.25285 1.00000
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