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ThPd7Au4

Alexandria ALEX

Alex-ID: agm006089683 · Space group: P-1 (#2)

Basic Information

Formula
ThPd7Au4
Alex-ID
agm006089683
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
208.73
ų
Cell a
5.8276
Å
Cell b
5.0229
Å
Cell c
8.6051
Å
α angle
73.66
°
β angle
61.10
°
γ angle
90.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ThPd7Au4
Th
1.00 · 8.3%
Pd
7.00 · 58.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0178
eV/atom
Formation energy
-0.3828
eV/atom
Corrected total energy
-61.4754
eV
Raw total energy
-61.4754
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0670
eV
DOS at Fermi level
4.1435
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_183_spg2

Decomposition

PdAu2 ThPd5Au2 ThPd6Au

Computed at

2023-08-14 10:44:56.784000

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: agm006089683).

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 agm006089683
data_agm006089683
_cell_length_a     5.82762
_cell_length_b     5.02287
_cell_length_c     8.60513
_cell_angle_alpha  73.66454
_cell_angle_beta   61.10203
_cell_angle_gamma  90.13415
_cell_volume       208.73233
_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
  Th1 Th 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.74315 0.50034 0.00088 1.00000
  Pd2 Pd 0.25685 0.49966 0.99912 1.00000
  Pd3 Pd 0.00050 0.33101 0.67104 1.00000
  Pd4 Pd 0.99950 0.66899 0.32896 1.00000
  Pd5 Pd 0.25312 0.83162 0.66877 1.00000
  Pd6 Pd 0.50000 0.00000 0.00000 1.00000
  Pd7 Pd 0.74688 0.16838 0.33123 1.00000
  Au1 Au 0.48108 0.65414 0.34087 1.00000
  Au2 Au 0.51892 0.34586 0.65913 1.00000
  Au3 Au 0.75547 0.83775 0.66801 1.00000
  Au4 Au 0.24453 0.16225 0.33199 1.00000
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