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TlInSn

Alexandria ALEX

Alex-ID: agm070004334 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TlInSn
Alex-ID
agm070004334
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
171.45
ų
Cell a
6.3697
Å
Cell b
6.3697
Å
Cell c
5.3951
Å
α angle
65.58
°
β angle
114.42
°
γ angle
116.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlInSn
Tl
2.00 · 33.3%
In
2.00 · 33.3%
Sn
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0356
eV/atom
Formation energy
0.0335
eV/atom
Corrected total energy
-18.0765
eV
Raw total energy
-18.0765
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
1.6641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Tl6In Sn In

Computed at

2025-04-16 01:08:55

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: agm070004334).

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 agm070004334
data_agm070004334
_cell_length_a     6.36968
_cell_length_b     6.36968
_cell_length_c     5.39511
_cell_angle_alpha  65.58088
_cell_angle_beta   114.41912
_cell_angle_gamma  116.28159
_cell_volume       171.44930
_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 0.50000 0.00000 0.50000 1.00000
  Tl2 Tl 0.00000 0.50000 0.50000 1.00000
  In1 In 0.58391 0.41609 0.83248 1.00000
  In2 In 0.41609 0.58391 0.16752 1.00000
  Sn1 Sn 0.08479 0.91521 0.83334 1.00000
  Sn2 Sn 0.91521 0.08479 0.16666 1.00000
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