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TlCuSn

Alexandria ALEX

Alex-ID: agm003061920 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
TlCuSn
Alex-ID
agm003061920
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
143.84
ų
Cell a
5.4912
Å
Cell b
4.5624
Å
Cell c
6.7589
Å
α angle
70.33
°
β angle
66.08
°
γ angle
90.16
°

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
0.0822
eV/atom
Formation energy
0.0808
eV/atom
Corrected total energy
-20.5733
eV
Raw total energy
-20.5733
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0257
eV
DOS at Fermi level
1.8312
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_681_spg74

Decomposition

Sn Cu Tl17Sn12

Computed at

2015-04-28 22:14:57

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: agm003061920).

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 agm003061920
data_agm003061920
_cell_length_a     5.49117
_cell_length_b     4.56237
_cell_length_c     6.75893
_cell_angle_alpha  70.33371
_cell_angle_beta   66.08142
_cell_angle_gamma  90.16180
_cell_volume       143.83889
_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 0.46861 0.50306 0.96898 1.00000
  Tl2 Tl 0.69821 0.23158 0.50956 1.00000
  Sn1 Sn 0.90363 0.93735 0.09861 1.00000
  Sn2 Sn 0.26320 0.79745 0.37978 1.00000
  Cu1 Cu 0.13645 0.17092 0.63278 1.00000
  Cu2 Cu 0.03076 0.56428 0.84546 1.00000
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