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Tl4In3Sn4

Alexandria ALEX

Alex-ID: agm005703447 · Space group: P-1 (#2)

Basic Information

Formula
Tl4In3Sn4
Alex-ID
agm005703447
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
317.20
ų
Cell a
3.3289
Å
Cell b
5.1438
Å
Cell c
18.8257
Å
α angle
98.59
°
β angle
84.42
°
γ angle
91.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4In3Sn4
Tl
4.00 · 36.4%
In
3.00 · 27.3%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0429
eV/atom
Formation energy
0.0406
eV/atom
Corrected total energy
-33.3387
eV
Raw total energy
-33.3387
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_141_spg12

Decomposition

Tl6In Sn In

Computed at

2023-06-29 21:37:32.404274

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: agm005703447).

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 agm005703447
data_agm005703447
_cell_length_a     3.32894
_cell_length_b     5.14383
_cell_length_c     18.82572
_cell_angle_alpha  98.59041
_cell_angle_beta   84.41927
_cell_angle_gamma  91.62720
_cell_volume       317.20365
_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 0.77145 0.09043 0.18043 1.00000
  Tl2 Tl 0.21923 0.27450 0.55033 1.00000
  Tl3 Tl 0.77820 0.72551 0.44962 1.00000
  Tl4 Tl 0.22786 0.90972 0.81953 1.00000
  In1 In 0.20983 0.63199 0.26787 1.00000
  In2 In 0.78888 0.36814 0.73215 1.00000
  In3 In 0.00423 0.99979 1.00000 1.00000
  Sn1 Sn 0.37386 0.54273 0.08656 1.00000
  Sn2 Sn 0.62785 0.45732 0.91358 1.00000
  Sn3 Sn 0.65083 0.81695 0.63781 1.00000
  Sn4 Sn 0.34763 0.18307 0.36212 1.00000
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