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Tl8SnPd4

Alexandria ALEX

Alex-ID: agm098004443 · Space group: P1 (#1)

Basic Information

Formula
Tl8SnPd4
Alex-ID
agm098004443
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.70
ų
Cell a
3.5354
Å
Cell b
9.7299
Å
Cell c
11.4634
Å
α angle
124.01
°
β angle
94.20
°
γ angle
89.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8SnPd4
Tl
8.00 · 61.5%
Sn
1.00 · 7.7%
Pd
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1027
eV/atom
Formation energy
-0.0840
eV/atom
Corrected total energy
-44.7961
eV
Raw total energy
-44.7960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0497
eV
DOS at Fermi level
5.1335
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_785_spg1

Decomposition

SnPd3 Tl TlPd

Computed at

2025-06-18 03:05:47

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: agm098004443).

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 agm098004443
data_agm098004443
_cell_length_a     3.53539
_cell_length_b     9.72990
_cell_length_c     11.46341
_cell_angle_alpha  124.01233
_cell_angle_beta   94.19857
_cell_angle_gamma  89.66559
_cell_volume       325.69518
_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 0.82063 0.30134 0.31114 1.00000
  Tl2 Tl 0.35099 0.09265 0.73300 1.00000
  Tl3 Tl 0.28171 0.68070 0.42661 1.00000
  Tl4 Tl 0.39176 0.60507 0.89173 1.00000
  Tl5 Tl 0.44257 0.42187 0.10501 1.00000
  Tl6 Tl 0.82555 0.28966 0.59638 1.00000
  Tl7 Tl 0.22236 0.92647 0.28433 1.00000
  Tl8 Tl 0.85162 0.76548 0.72404 1.00000
  Sn1 Sn 0.41139 0.98599 0.04316 1.00000
  Pd1 Pd 0.89369 0.11070 0.94461 1.00000
  Pd2 Pd 0.79367 0.94818 0.49489 1.00000
  Pd3 Pd 0.89194 0.37671 0.88850 1.00000
  Pd4 Pd 0.32212 0.49518 0.55661 1.00000
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