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Tl3(GaSn)4

Alexandria ALEX

Alex-ID: agm005707920 · Space group: Immm (#71)

Basic Information

Formula
Tl3(GaSn)4
Alex-ID
agm005707920
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
285.88
ų
Cell a
5.1063
Å
Cell b
3.3780
Å
Cell c
16.8539
Å
α angle
95.75
°
β angle
98.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3(GaSn)4
Tl
3.00 · 27.3%
Ga
4.00 · 36.4%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0655
eV/atom
Formation energy
0.0644
eV/atom
Corrected total energy
-34.5193
eV
Raw total energy
-34.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6441
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C4_25_spg71

Decomposition

Sn Ga Tl17Sn12

Computed at

2023-06-29 21:21:34.178715

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: agm005707920).

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 agm005707920
data_agm005707920
_cell_length_a     5.10626
_cell_length_b     3.37803
_cell_length_c     16.85392
_cell_angle_alpha  95.75153
_cell_angle_beta   98.71306
_cell_angle_gamma  90.00000
_cell_volume       285.87883
_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 0.35975 0.85975 0.71949 1.00000
  Tl2 Tl 0.64025 0.14025 0.28051 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Ga1 Ga 0.26535 0.26535 0.53071 1.00000
  Ga2 Ga 0.09528 0.59528 0.19056 1.00000
  Ga3 Ga 0.90472 0.40472 0.80944 1.00000
  Ga4 Ga 0.73465 0.73465 0.46929 1.00000
  Sn1 Sn 0.80951 0.30951 0.61901 1.00000
  Sn2 Sn 0.45045 0.45045 0.90090 1.00000
  Sn3 Sn 0.54955 0.54955 0.09910 1.00000
  Sn4 Sn 0.19049 0.69049 0.38099 1.00000
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