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Tl2In2SnPb2

Alexandria ALEX

Alex-ID: agm004550007 · Space group: C2/m (#12)

Basic Information

Formula
Tl2In2SnPb2
Alex-ID
agm004550007
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.73
ų
Cell a
5.7872
Å
Cell b
5.4398
Å
Cell c
9.3965
Å
α angle
62.09
°
β angle
90.00
°
γ angle
122.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In2SnPb2
Tl
2.00 · 28.6%
In
2.00 · 28.6%
Sn
1.00 · 14.3%
Pb
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0567
eV/atom
Formation energy
0.0457
eV/atom
Corrected total energy
-21.3716
eV
Raw total energy
-21.3716
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
3.3189
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

Sn In TlPb

Computed at

2022-06-22 05:03:04.219770

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: agm004550007).

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 agm004550007
data_agm004550007
_cell_length_a     5.78716
_cell_length_b     5.43980
_cell_length_c     9.39651
_cell_angle_alpha  62.08554
_cell_angle_beta   90.00000
_cell_angle_gamma  122.13580
_cell_volume       208.72733
_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 0.71862 0.43725 0.92207 1.00000
  Tl2 Tl 0.28138 0.56275 0.07793 1.00000
  In1 In 0.85921 0.71843 0.21462 1.00000
  In2 In 0.14079 0.28157 0.78538 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  Pb1 Pb 0.57557 0.15114 0.63514 1.00000
  Pb2 Pb 0.42443 0.84886 0.36486 1.00000
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