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Tl3Hg7Sb2

Alexandria ALEX

Alex-ID: agm005605874 · Space group: P-1 (#2)

Basic Information

Formula
Tl3Hg7Sb2
Alex-ID
agm005605874
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
352.59
ų
Cell a
5.9938
Å
Cell b
10.1380
Å
Cell c
9.7047
Å
α angle
88.91
°
β angle
111.67
°
γ angle
135.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Hg7Sb2
Tl
3.00 · 25.0%
Hg
7.00 · 58.3%
Sb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0777
eV/atom
Formation energy
0.0703
eV/atom
Corrected total energy
-17.0264
eV
Raw total energy
-17.0264
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2174
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_262_spg2

Decomposition

Sb Hg Tl2Sb

Computed at

2023-06-13 19:16:22.012933

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: agm005605874).

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 agm005605874
data_agm005605874
_cell_length_a     5.99383
_cell_length_b     10.13802
_cell_length_c     9.70473
_cell_angle_alpha  88.91370
_cell_angle_beta   111.67157
_cell_angle_gamma  135.90828
_cell_volume       352.58526
_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 0.50000 0.50000 0.00000 1.00000
  Tl2 Tl 0.37215 0.52982 0.63541 1.00000
  Tl3 Tl 0.62785 0.47018 0.36459 1.00000
  Hg1 Hg 0.73113 0.08432 0.33847 1.00000
  Hg2 Hg 0.71948 0.36135 0.69126 1.00000
  Hg3 Hg 0.00000 0.00000 0.00000 1.00000
  Hg4 Hg 0.26887 0.91568 0.66153 1.00000
  Hg5 Hg 0.23068 0.76087 0.97045 1.00000
  Hg6 Hg 0.76932 0.23913 0.02955 1.00000
  Hg7 Hg 0.28052 0.63865 0.30874 1.00000
  Sb1 Sb 0.10408 0.98474 0.30529 1.00000
  Sb2 Sb 0.89592 0.01526 0.69471 1.00000
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