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In2PdAu

Alexandria ALEX

Alex-ID: agm005586989 · Space group: Fmmm (#69)

Basic Information

Formula
In2PdAu
Alex-ID
agm005586989
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
159.31
ų
Cell a
6.2253
Å
Cell b
6.2253
Å
Cell c
5.6514
Å
α angle
107.09
°
β angle
107.09
°
γ angle
117.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2PdAu
In
4.00 · 50.0%
Pd
2.00 · 25.0%
Au
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0948
eV/atom
Formation energy
-0.2519
eV/atom
Corrected total energy
-30.0341
eV
Raw total energy
-30.0341
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0195
eV
DOS at Fermi level
2.0272
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_748_spg140

Decomposition

InPd InAu

Computed at

2023-07-13 06:49:54.757139

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: agm005586989).

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 agm005586989
data_agm005586989
_cell_length_a     6.22526
_cell_length_b     6.22526
_cell_length_c     5.65140
_cell_angle_alpha  107.08570
_cell_angle_beta   107.08570
_cell_angle_gamma  117.81167
_cell_volume       159.31325
_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 0.27731 0.27731 0.99999 1.00000
  In2 In 0.75000 0.25000 0.50000 1.00000
  In3 In 0.72269 0.72269 0.00001 1.00000
  In4 In 0.25000 0.75000 0.50000 1.00000
  Pd1 Pd 0.76573 0.76573 0.53145 1.00000
  Pd2 Pd 0.23427 0.23427 0.46855 1.00000
  Au1 Au 0.79050 0.20950 0.00000 1.00000
  Au2 Au 0.20950 0.79050 1.00000 1.00000
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