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TlInSn4

Alexandria ALEX

Alex-ID: agm005752114 · Space group: Immm (#71)

Basic Information

Formula
TlInSn4
Alex-ID
agm005752114
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
168.79
ų
Cell a
5.5346
Å
Cell b
6.3545
Å
Cell c
6.3545
Å
α angle
97.52
°
β angle
115.28
°
γ angle
115.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInSn4
Tl
1.00 · 16.7%
In
1.00 · 16.7%
Sn
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0346
eV/atom
Formation energy
0.0336
eV/atom
Corrected total energy
-20.9457
eV
Raw total energy
-20.9457
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.9140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_684_spg1

Decomposition

Tl6In Sn In

Computed at

2023-07-28 14:34:33.264153

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: agm005752114).

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 agm005752114
data_agm005752114
_cell_length_a     5.53462
_cell_length_b     6.35450
_cell_length_c     6.35450
_cell_angle_alpha  97.52381
_cell_angle_beta   115.27800
_cell_angle_gamma  115.27801
_cell_volume       168.79150
_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 0.00000 0.50000 0.00000 1.00000
  In1 In 0.50000 0.00000 0.50000 1.00000
  Sn1 Sn 0.24955 0.41655 0.58138 1.00000
  Sn2 Sn 0.24955 0.08138 0.91655 1.00000
  Sn3 Sn 0.75045 0.91862 0.08345 1.00000
  Sn4 Sn 0.75045 0.58345 0.41862 1.00000
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