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Tl3PdAu5

Alexandria ALEX

Alex-ID: agm072216615 · Space group: P1 (#1)

Basic Information

Formula
Tl3PdAu5
Alex-ID
agm072216615
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
219.80
ų
Cell a
5.6364
Å
Cell b
7.9430
Å
Cell c
7.3742
Å
α angle
121.63
°
β angle
128.28
°
γ angle
67.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3PdAu5
Tl
3.00 · 33.3%
Pd
1.00 · 11.1%
Au
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0457
eV/atom
Formation energy
-0.0199
eV/atom
Corrected total energy
-28.8574
eV
Raw total energy
-28.8574
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1155
eV
DOS at Fermi level
3.2682
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1449_spg1

Decomposition

PdAu17 TlPd2Au TlAu

Computed at

2024-09-24 18:46:24.157443

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: agm072216615).

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 agm072216615
data_agm072216615
_cell_length_a     5.63636
_cell_length_b     7.94305
_cell_length_c     7.37423
_cell_angle_alpha  121.62698
_cell_angle_beta   128.28400
_cell_angle_gamma  67.44035
_cell_volume       219.80321
_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 0.80493 0.98749 0.39695 1.00000
  Tl2 Tl 0.12453 0.59231 0.07028 1.00000
  Tl3 Tl 0.46938 0.27997 0.74490 1.00000
  Pd1 Pd 0.57167 0.27235 0.18135 1.00000
  Au1 Au 0.10316 0.25777 0.21005 1.00000
  Au2 Au 0.92712 0.59177 0.53568 1.00000
  Au3 Au 0.26205 0.92679 0.87049 1.00000
  Au4 Au 0.77972 0.92110 0.88833 1.00000
  Au5 Au 0.47186 0.57621 0.57834 1.00000
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