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TlCuSn

Alexandria ALEX

Alex-ID: agm003061925 · Space group: Pm (#6)

Alexandria Database API

Basic Information

Formula
TlCuSn
Alex-ID
agm003061925
Elements
3
Sites
6
Space group
Pm (#6)
Crystal system
monoclinic
Volume
144.82
ų
Cell a
5.1456
Å
Cell b
6.6055
Å
Cell c
4.2608
Å
α angle
90.11
°
β angle
90.02
°
γ angle
90.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlCuSn
Tl
2.00 · 33.3%
Sn
2.00 · 33.3%
Cu
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1313
eV/atom
Formation energy
0.1299
eV/atom
Corrected total energy
-20.2789
eV
Raw total energy
-20.2789
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1235
eV
DOS at Fermi level
2.1641
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_17_spg129

Decomposition

Sn Cu Tl17Sn12

Computed at

2015-04-28 23:42:38

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: agm003061925).

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 agm003061925
data_agm003061925
_cell_length_a     5.14560
_cell_length_b     6.60546
_cell_length_c     4.26077
_cell_angle_alpha  90.10689
_cell_angle_beta   90.01534
_cell_angle_gamma  90.29498
_cell_volume       144.81744
_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 0.42105 0.47762 0.79320 1.00000
  Tl2 Tl 0.92878 0.62605 0.29336 1.00000
  Sn1 Sn 0.57804 0.96389 0.79145 1.00000
  Sn2 Sn 0.16655 0.07916 0.29154 1.00000
  Cu1 Cu 0.67298 0.23047 0.29217 1.00000
  Cu2 Cu 0.93633 0.27366 0.79215 1.00000
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