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In(Pd4Au)2

Alexandria ALEX

Alex-ID: agm044746531 · Space group: P-1 (#2)

Basic Information

Formula
In(Pd4Au)2
Alex-ID
agm044746531
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
178.40
ų
Cell a
4.9234
Å
Cell b
4.9128
Å
Cell c
7.5249
Å
α angle
90.26
°
β angle
96.11
°
γ angle
99.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Pd4Au)2
In
1.00 · 9.1%
Pd
8.00 · 72.7%
Au
2.00 · 18.2%

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-0.2029
eV/atom
Corrected total energy
-53.0989
eV
Raw total energy
-53.0989
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4476
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_336_spg12

Decomposition

In(Pd4Au)2

Computed at

2024-09-25 00:48:28.819014

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: agm044746531).

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 agm044746531
data_agm044746531
_cell_length_a     4.92341
_cell_length_b     4.91284
_cell_length_c     7.52492
_cell_angle_alpha  90.25736
_cell_angle_beta   96.10764
_cell_angle_gamma  99.59556
_cell_volume       178.40106
_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
  In1 In 0.00000 0.50000 0.00000 1.00000
  Pd1 Pd 0.45247 0.40671 0.81922 1.00000
  Pd2 Pd 0.08925 0.68199 0.36282 1.00000
  Pd3 Pd 0.18245 0.86416 0.73078 1.00000
  Pd4 Pd 0.72550 0.95484 0.91014 1.00000
  Pd5 Pd 0.81755 0.13584 0.26922 1.00000
  Pd6 Pd 0.91075 0.31801 0.63718 1.00000
  Pd7 Pd 0.54753 0.59329 0.18078 1.00000
  Pd8 Pd 0.27450 0.04516 0.08986 1.00000
  Au1 Au 0.63943 0.77298 0.54758 1.00000
  Au2 Au 0.36057 0.22702 0.45242 1.00000
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