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Tl5(Pd6Au)2

Alexandria ALEX

Alex-ID: agm003370805 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(Pd6Au)2
Alex-ID
agm003370805
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
345.57
ų
Cell a
8.0214
Å
Cell b
10.0137
Å
Cell c
6.4910
Å
α angle
129.25
°
β angle
90.00
°
γ angle
113.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(Pd6Au)2
Tl
5.00 · 26.3%
Pd
12.00 · 63.2%
Au
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1028
eV/atom
Formation energy
-0.1043
eV/atom
Corrected total energy
-82.6827
eV
Raw total energy
-82.6827
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5184
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_28_spg12

Decomposition

TlPd2Au TlPd3 Tl2Pd3

Computed at

2022-03-12 01:51:18.539203

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: agm003370805).

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 agm003370805
data_agm003370805
_cell_length_a     8.02143
_cell_length_b     10.01372
_cell_length_c     6.49100
_cell_angle_alpha  129.24872
_cell_angle_beta   90.00000
_cell_angle_gamma  113.61082
_cell_volume       345.56822
_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 0.33946 0.67893 0.61511 1.00000
  Tl2 Tl 0.24760 0.49519 0.96003 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.75240 0.50481 0.03997 1.00000
  Tl5 Tl 0.66054 0.32107 0.38489 1.00000
  Pd1 Pd 0.13703 0.27406 0.38510 1.00000
  Pd2 Pd 0.03432 0.61526 0.82341 1.00000
  Pd3 Pd 0.58094 0.61526 0.82341 1.00000
  Pd4 Pd 0.17275 0.79252 0.40168 1.00000
  Pd5 Pd 0.61977 0.79252 0.40168 1.00000
  Pd6 Pd 0.54778 0.09556 0.80236 1.00000
  Pd7 Pd 0.45222 0.90444 0.19764 1.00000
  Pd8 Pd 0.82725 0.20748 0.59832 1.00000
  Pd9 Pd 0.38023 0.20748 0.59832 1.00000
  Pd10 Pd 0.96568 0.38474 0.17659 1.00000
  Pd11 Pd 0.41906 0.38474 0.17659 1.00000
  Pd12 Pd 0.86297 0.72594 0.61490 1.00000
  Au1 Au 0.76214 0.00000 0.00000 1.00000
  Au2 Au 0.23786 1.00000 1.00000 1.00000
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