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In(Pd2Au)4

Alexandria ALEX

Alex-ID: agm097480925 · Space group: P1 (#1)

Basic Information

Formula
In(Pd2Au)4
Alex-ID
agm097480925
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
214.51
ų
Cell a
4.9544
Å
Cell b
7.5374
Å
Cell c
6.4221
Å
α angle
115.26
°
β angle
82.30
°
γ angle
90.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In(Pd2Au)4
In
1.00 · 7.7%
Pd
8.00 · 61.5%
Au
4.00 · 30.8%

Energy & Stability

Energy above hull
0.0284
eV/atom
Formation energy
-0.1648
eV/atom
Corrected total energy
-59.5643
eV
Raw total energy
-59.5643
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.8454
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1199_spg1

Decomposition

PdAu InPd3 In(Pd4Au)2

Computed at

2025-06-18 02:24:04

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: agm097480925).

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 agm097480925
data_agm097480925
_cell_length_a     4.95439
_cell_length_b     7.53741
_cell_length_c     6.42206
_cell_angle_alpha  115.26486
_cell_angle_beta   82.29797
_cell_angle_gamma  90.09702
_cell_volume       214.51137
_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 0.64623 0.91802 0.84121 1.00000
  Pd1 Pd 0.57480 0.23188 0.30849 1.00000
  Pd2 Pd 0.50312 0.53832 0.77099 1.00000
  Pd3 Pd 0.72774 0.61193 0.38272 1.00000
  Pd4 Pd 0.80288 0.30467 0.92395 1.00000
  Pd5 Pd 0.42763 0.84592 0.23203 1.00000
  Pd6 Pd 0.34581 0.15617 0.69292 1.00000
  Pd7 Pd 0.27506 0.46256 0.15328 1.00000
  Pd8 Pd 0.19029 0.76956 0.61223 1.00000
  Au1 Au 0.11479 0.08285 0.07698 1.00000
  Au2 Au 0.03902 0.38960 0.53990 1.00000
  Au3 Au 0.96809 0.68725 0.00302 1.00000
  Au4 Au 0.88451 0.00128 0.46226 1.00000
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