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Ac2TlPd6Au

Alexandria ALEX

Alex-ID: agm004943552 · Space group: Fm-3m (#225)

Basic Information

Formula
Ac2TlPd6Au
Alex-ID
agm004943552
Elements
4
Sites
10
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
258.34
ų
Cell a
7.1488
Å
Cell b
7.1488
Å
Cell c
7.1488
Å
α angle
60.00
°
β angle
60.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2TlPd6Au
Ac
2.00 · 20.0%
Tl
1.00 · 10.0%
Pd
6.00 · 60.0%
Au
1.00 · 10.0%

Energy & Stability

Energy above hull
0.6032
eV/atom
Formation energy
-0.0643
eV/atom
Corrected total energy
-45.6606
eV
Raw total energy
-45.6606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3639
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_1_spg225

Decomposition

AcTlPd4 Ac2(PdAu)5 Ac4Pd12Au Tl

Computed at

2023-01-15 08:23:09.723952

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: agm004943552).

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 agm004943552
data_agm004943552
_cell_length_a     7.14881
_cell_length_b     7.14880
_cell_length_c     7.14882
_cell_angle_alpha  59.99984
_cell_angle_beta   59.99982
_cell_angle_gamma  89.99951
_cell_volume       258.33677
_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
  Ac1 Ac 0.25000 0.75000 0.50000 1.00000
  Ac2 Ac 0.75000 0.25000 0.50000 1.00000
  Tl1 Tl 0.50000 0.50000 0.00000 1.00000
  Pd1 Pd 0.24969 0.75031 1.00000 1.00000
  Pd2 Pd 0.75030 0.75030 1.00000 1.00000
  Pd3 Pd 0.24970 0.24970 0.50060 1.00000
  Pd4 Pd 0.75031 0.24969 0.00000 1.00000
  Pd5 Pd 0.24970 0.24970 0.00000 1.00000
  Pd6 Pd 0.75030 0.75030 0.49940 1.00000
  Au1 Au 0.00000 0.00000 0.00000 1.00000
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