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Tl4Hg5Sb2

Alexandria ALEX

Alex-ID: agm005644033 · Space group: P2/m (#10)

Basic Information

Formula
Tl4Hg5Sb2
Alex-ID
agm005644033
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
343.62
ų
Cell a
4.4794
Å
Cell b
7.9867
Å
Cell c
9.6050
Å
α angle
90.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Hg5Sb2
Tl
4.00 · 36.4%
Hg
5.00 · 45.5%
Sb
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0679
eV/atom
Formation energy
0.0572
eV/atom
Corrected total energy
-18.8852
eV
Raw total energy
-18.8852
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1175
eV
DOS at Fermi level
3.7246
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_206_spg10

Decomposition

Hg Tl2Sb

Computed at

2023-06-22 12:24:01.740409

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: agm005644033).

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 agm005644033
data_agm005644033
_cell_length_a     4.47939
_cell_length_b     7.98673
_cell_length_c     9.60499
_cell_angle_alpha  90.13433
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       343.62430
_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 0.74024 0.64440 1.00000
  Tl2 Tl 0.50000 0.73971 0.09751 1.00000
  Tl3 Tl 0.50000 0.25976 0.35560 1.00000
  Tl4 Tl 0.50000 0.26029 0.90249 1.00000
  Hg1 Hg 1.00000 0.40636 0.13604 1.00000
  Hg2 Hg 0.00000 0.64791 0.37868 1.00000
  Hg3 Hg 0.00000 0.00000 0.50000 1.00000
  Hg4 Hg 1.00000 0.35209 0.62132 1.00000
  Hg5 Hg 0.00000 0.59364 0.86396 1.00000
  Sb1 Sb 0.00000 0.97547 0.85006 1.00000
  Sb2 Sb 1.00000 0.02453 0.14994 1.00000
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