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Tl2Sn2HgSb2

Alexandria ALEX

Alex-ID: agm004556367 · Space group: P2/m (#10)

Basic Information

Formula
Tl2Sn2HgSb2
Alex-ID
agm004556367
Elements
4
Sites
7
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
222.91
ų
Cell a
4.3443
Å
Cell b
8.1066
Å
Cell c
7.9517
Å
α angle
73.37
°
β angle
90.28
°
γ angle
57.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn2HgSb2
Tl
2.00 · 28.6%
Sn
2.00 · 28.6%
Hg
1.00 · 14.3%
Sb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0413
eV/atom
Formation energy
0.0235
eV/atom
Corrected total energy
-21.1792
eV
Raw total energy
-21.1792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0120
eV
DOS at Fermi level
2.6023
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_432_spg10

Decomposition

Tl4Hg3 Tl(SnSb)2 Hg

Computed at

2022-06-23 02:33:29.229452

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: agm004556367).

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 agm004556367
data_agm004556367
_cell_length_a     4.34429
_cell_length_b     8.10659
_cell_length_c     7.95174
_cell_angle_alpha  73.36804
_cell_angle_beta   90.28274
_cell_angle_gamma  57.86305
_cell_volume       222.90597
_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 0.51807 0.97691 0.70944 1.00000
  Tl2 Tl 0.48193 0.02309 0.29056 1.00000
  Sn1 Sn 0.10753 0.39037 0.86705 1.00000
  Sn2 Sn 0.89247 0.60963 0.13295 1.00000
  Hg1 Hg 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.61745 0.38469 0.37358 1.00000
  Sb2 Sb 0.38255 0.61531 0.62642 1.00000
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