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Tl3PdAu

Alexandria ALEX

Alex-ID: agm003731334 · Space group: Ima2 (#46)

Basic Information

Formula
Tl3PdAu
Alex-ID
agm003731334
Elements
3
Sites
10
Space group
Ima2 (#46)
Crystal system
orthorhombic
Volume
255.49
ų
Cell a
7.2392
Å
Cell b
7.2392
Å
Cell c
7.2392
Å
α angle
85.73
°
β angle
118.79
°
γ angle
126.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3PdAu
Tl
6.00 · 60.0%
Pd
2.00 · 20.0%
Au
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1226
eV/atom
Formation energy
0.0121
eV/atom
Corrected total energy
-31.0167
eV
Raw total energy
-31.0167
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0216
eV
DOS at Fermi level
5.1354
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_1267_spg71

Decomposition

TlPd Tl2Au

Computed at

2022-04-16 13:15:10.568523

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: agm003731334).

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 agm003731334
data_agm003731334
_cell_length_a     7.23919
_cell_length_b     7.23919
_cell_length_c     7.23919
_cell_angle_alpha  85.72981
_cell_angle_beta   118.78672
_cell_angle_gamma  126.36373
_cell_volume       255.49272
_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 0.03872 0.27363 0.74147 1.00000
  Tl2 Tl 0.03872 0.79725 0.26509 1.00000
  Tl3 Tl 0.53216 0.77363 0.73491 1.00000
  Tl4 Tl 0.08126 0.27736 0.30390 1.00000
  Tl5 Tl 0.53216 0.29725 0.25853 1.00000
  Tl6 Tl 0.97345 0.77736 0.69610 1.00000
  Pd1 Pd 0.52758 0.02891 0.99868 1.00000
  Pd2 Pd 0.03023 0.52891 0.00132 1.00000
  Au1 Au 0.58369 0.78113 0.30256 1.00000
  Au2 Au 0.47858 0.28113 0.69744 1.00000
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