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Tl2CuSn3

Alexandria ALEX

Alex-ID: agm012385103 · Space group: P-1 (#2)

Basic Information

Formula
Tl2CuSn3
Alex-ID
agm012385103
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
325.32
ų
Cell a
6.3744
Å
Cell b
6.2207
Å
Cell c
9.3039
Å
α angle
66.79
°
β angle
73.66
°
γ angle
84.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2CuSn3
Tl
4.00 · 33.3%
Cu
2.00 · 16.7%
Sn
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0723
eV/atom
Formation energy
0.0709
eV/atom
Corrected total energy
-40.9513
eV
Raw total energy
-40.9513
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0871
eV
DOS at Fermi level
4.7579
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_1899_spg71

Decomposition

Sn Cu Tl17Sn12

Computed at

2025-04-13 21:44:54

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: agm012385103).

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 agm012385103
data_agm012385103
_cell_length_a     6.37438
_cell_length_b     6.22070
_cell_length_c     9.30392
_cell_angle_alpha  66.78752
_cell_angle_beta   73.66471
_cell_angle_gamma  84.61881
_cell_volume       325.31554
_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 0.27143 0.68320 0.42687 1.00000
  Tl2 Tl 0.27541 0.84467 0.02356 1.00000
  Tl3 Tl 0.72855 0.31679 0.57315 1.00000
  Tl4 Tl 0.72458 0.15533 0.97645 1.00000
  Cu1 Cu 0.54323 0.82721 0.62254 1.00000
  Cu2 Cu 0.45678 0.17279 0.37745 1.00000
  Sn1 Sn 0.82121 0.71809 0.80502 1.00000
  Sn2 Sn 0.73718 0.53824 0.17807 1.00000
  Sn3 Sn 0.17880 0.28190 0.19499 1.00000
  Sn4 Sn 0.26284 0.46176 0.82193 1.00000
  Sn5 Sn 0.18909 0.09163 0.67327 1.00000
  Sn6 Sn 0.81092 0.90838 0.32671 1.00000
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