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TlIn5Hg6

Alexandria ALEX

Alex-ID: agm006065232 · Space group: C2/m (#12)

Basic Information

Formula
TlIn5Hg6
Alex-ID
agm006065232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.85
ų
Cell a
9.5644
Å
Cell b
6.8395
Å
Cell c
6.8497
Å
α angle
128.78
°
β angle
98.82
°
γ angle
98.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlIn5Hg6
Tl
1.00 · 8.3%
Hg
6.00 · 50.0%
In
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0446
eV/atom
Formation energy
0.0439
eV/atom
Corrected total energy
-17.8533
eV
Raw total energy
-17.8533
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0419
eV
DOS at Fermi level
3.8854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_72_spg12

Decomposition

Hg In Tl4Hg3

Computed at

2023-08-28 09:37:06.426972

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: agm006065232).

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 agm006065232
data_agm006065232
_cell_length_a     9.56442
_cell_length_b     6.83952
_cell_length_c     6.84968
_cell_angle_alpha  128.77591
_cell_angle_beta   98.81900
_cell_angle_gamma  98.73081
_cell_volume       326.84666
_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 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.26384 0.09471 0.44029 1.00000
  Hg2 Hg 0.73507 0.56574 0.90971 1.00000
  Hg3 Hg 0.76689 0.29121 0.29213 1.00000
  Hg4 Hg 0.23311 0.70879 0.70787 1.00000
  Hg5 Hg 0.26493 0.43426 0.09029 1.00000
  Hg6 Hg 0.73616 0.90529 0.55971 1.00000
  In1 In 0.50195 0.14741 0.85032 1.00000
  In2 In 0.99963 0.32143 0.68219 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.00037 0.67857 0.31781 1.00000
  In5 In 0.49805 0.85259 0.14968 1.00000
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