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Tl8CuSn4

Alexandria ALEX

Alex-ID: agm098003101 · Space group: P1 (#1)

Basic Information

Formula
Tl8CuSn4
Alex-ID
agm098003101
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
382.96
ų
Cell a
5.1515
Å
Cell b
7.4007
Å
Cell c
10.7496
Å
α angle
110.81
°
β angle
90.17
°
γ angle
88.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8CuSn4
Tl
8.00 · 61.5%
Cu
1.00 · 7.7%
Sn
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0634
eV/atom
Formation energy
0.0615
eV/atom
Corrected total energy
-38.3015
eV
Raw total energy
-38.3014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.3092
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1381_spg1

Decomposition

Tl Cu Tl17Sn12

Computed at

2025-06-21 10:51:30

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: agm098003101).

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 agm098003101
data_agm098003101
_cell_length_a     5.15153
_cell_length_b     7.40074
_cell_length_c     10.74961
_cell_angle_alpha  110.81487
_cell_angle_beta   90.16615
_cell_angle_gamma  88.57525
_cell_volume       382.95583
_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 0.23595 0.10563 0.37604 1.00000
  Tl2 Tl 0.24621 0.12040 0.72240 1.00000
  Tl3 Tl 0.24341 0.57056 0.18365 1.00000
  Tl4 Tl 0.25430 0.62427 0.86216 1.00000
  Tl5 Tl 0.74303 0.38605 0.31322 1.00000
  Tl6 Tl 0.73668 0.34905 0.61622 1.00000
  Tl7 Tl 0.72596 0.84895 0.14781 1.00000
  Tl8 Tl 0.74362 0.85258 0.77536 1.00000
  Cu1 Cu 0.65763 0.15202 0.04489 1.00000
  Sn1 Sn 0.16606 0.08745 0.03612 1.00000
  Sn2 Sn 0.73585 0.85943 0.46120 1.00000
  Sn3 Sn 0.76964 0.40541 0.93594 1.00000
  Sn4 Sn 0.24165 0.63821 0.52498 1.00000
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