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TlSnHg3Pb

Alexandria ALEX

Alex-ID: agm005033293 · Space group: P2_1/m (#11)

Basic Information

Formula
TlSnHg3Pb
Alex-ID
agm005033293
Elements
4
Sites
12
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
341.87
ų
Cell a
3.8154
Å
Cell b
8.8974
Å
Cell c
10.8577
Å
α angle
111.95
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnHg3Pb
Tl
2.00 · 16.7%
Sn
2.00 · 16.7%
Hg
6.00 · 50.0%
Pb
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0600
eV/atom
Formation energy
0.0536
eV/atom
Corrected total energy
-21.6772
eV
Raw total energy
-21.6772
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.3487
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD3_403_spg11

Decomposition

Hg Sn TlPb

Computed at

2022-07-07 08:17:59.313836

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: agm005033293).

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 agm005033293
data_agm005033293
_cell_length_a     3.81545
_cell_length_b     8.89744
_cell_length_c     10.85772
_cell_angle_alpha  111.95079
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       341.87392
_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 0.25000 0.62662 0.13695 1.00000
  Tl2 Tl 0.75000 0.37338 0.86305 1.00000
  Sn1 Sn 0.25000 0.14346 0.60019 1.00000
  Sn2 Sn 0.75000 0.85654 0.39981 1.00000
  Hg1 Hg 0.75000 0.85479 0.01243 1.00000
  Hg2 Hg 0.25000 0.14521 0.98757 1.00000
  Hg3 Hg 0.25000 0.62200 0.47292 1.00000
  Hg4 Hg 0.75000 0.37800 0.52708 1.00000
  Hg5 Hg 0.75000 0.36876 0.22746 1.00000
  Hg6 Hg 0.25000 0.63124 0.77254 1.00000
  Pb1 Pb 0.25000 0.07430 0.28311 1.00000
  Pb2 Pb 0.75000 0.92570 0.71689 1.00000
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