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Tl5(Hg6Sb)2

Alexandria ALEX

Alex-ID: agm005651667 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(Hg6Sb)2
Alex-ID
agm005651667
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
560.39
ų
Cell a
9.4643
Å
Cell b
7.2797
Å
Cell c
9.4116
Å
α angle
91.00
°
β angle
120.19
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(Hg6Sb)2
Tl
5.00 · 26.3%
Hg
12.00 · 63.2%
Sb
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0735
eV/atom
Formation energy
0.0669
eV/atom
Corrected total energy
-23.1359
eV
Raw total energy
-23.1359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.4795
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

Tl4Hg3 Hg Tl2Sb

Computed at

2023-06-27 17:20:28.647706

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: agm005651667).

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 agm005651667
data_agm005651667
_cell_length_a     9.46432
_cell_length_b     7.27968
_cell_length_c     9.41158
_cell_angle_alpha  91.00261
_cell_angle_beta   120.18553
_cell_angle_gamma  90.00003
_cell_volume       560.39050
_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 0.76664 0.54423 0.53328 1.00000
  Tl2 Tl 0.69940 0.03653 0.39880 1.00000
  Tl3 Tl 0.00000 0.50000 0.00000 1.00000
  Tl4 Tl 0.30060 0.96347 0.60120 1.00000
  Tl5 Tl 0.23336 0.45577 0.46672 1.00000
  Hg1 Hg 0.09250 0.05624 0.18501 1.00000
  Hg2 Hg 0.38406 0.76964 0.32909 1.00000
  Hg3 Hg 0.94503 0.76964 0.32909 1.00000
  Hg4 Hg 0.38228 0.33649 0.22710 1.00000
  Hg5 Hg 0.84481 0.33649 0.22710 1.00000
  Hg6 Hg 0.56745 0.63705 0.13491 1.00000
  Hg7 Hg 0.43255 0.36295 0.86509 1.00000
  Hg8 Hg 0.61772 0.66351 0.77290 1.00000
  Hg9 Hg 0.15519 0.66351 0.77290 1.00000
  Hg10 Hg 0.61594 0.23036 0.67091 1.00000
  Hg11 Hg 0.05497 0.23036 0.67091 1.00000
  Hg12 Hg 0.90750 0.94376 0.81499 1.00000
  Sb1 Sb 0.65416 1.00000 1.00000 1.00000
  Sb2 Sb 0.34584 0.00000 0.00000 1.00000
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