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Tl2In7Sn2

Alexandria ALEX

Alex-ID: agm005568655 · Space group: C2/m (#12)

Basic Information

Formula
Tl2In7Sn2
Alex-ID
agm005568655
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
317.85
ų
Cell a
7.1949
Å
Cell b
7.1949
Å
Cell c
6.6065
Å
α angle
101.40
°
β angle
101.40
°
γ angle
101.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In7Sn2
Tl
2.00 · 18.2%
In
7.00 · 63.6%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0708
eV/atom
Formation energy
0.0696
eV/atom
Corrected total energy
-31.3599
eV
Raw total energy
-31.3599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.0192
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C7_257_spg12

Decomposition

Tl6In Sn In

Computed at

2023-06-04 15:31:49.019913

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: agm005568655).

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 agm005568655
data_agm005568655
_cell_length_a     7.19491
_cell_length_b     7.19491
_cell_length_c     6.60651
_cell_angle_alpha  101.40000
_cell_angle_beta   101.39999
_cell_angle_gamma  101.83538
_cell_volume       317.85036
_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 0.59271 0.59271 0.80110 1.00000
  Tl2 Tl 0.40729 0.40729 0.19890 1.00000
  In1 In 0.90845 0.43030 0.16881 1.00000
  In2 In 0.56970 0.09155 0.83119 1.00000
  In3 In 0.09155 0.56970 0.83119 1.00000
  In4 In 0.43030 0.90845 0.16881 1.00000
  In5 In 0.00000 0.00000 0.00000 1.00000
  In6 In 0.80443 0.80443 0.45876 1.00000
  In7 In 0.19557 0.19557 0.54124 1.00000
  Sn1 Sn 0.24007 0.75993 0.50000 1.00000
  Sn2 Sn 0.75993 0.24007 0.50000 1.00000
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