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As4Pd8Au

Alexandria ALEX

Alex-ID: agm097989764 · Space group: P1 (#1)

Basic Information

Formula
As4Pd8Au
Alex-ID
agm097989764
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
218.67
ų
Cell a
4.2481
Å
Cell b
8.2793
Å
Cell c
7.6187
Å
α angle
55.26
°
β angle
96.69
°
γ angle
93.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
As4Pd8Au
As
4.00 · 30.8%
Pd
8.00 · 61.5%
Au
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0673
eV/atom
Formation energy
-0.2726
eV/atom
Corrected total energy
-66.9618
eV
Raw total energy
-66.9618
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.9274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_161_spg1

Decomposition

PdAu17 As2Pd AsPd2

Computed at

2025-06-02 09:35:34

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: agm097989764).

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 agm097989764
data_agm097989764
_cell_length_a     4.24813
_cell_length_b     8.27934
_cell_length_c     7.61869
_cell_angle_alpha  55.25622
_cell_angle_beta   96.69285
_cell_angle_gamma  93.24095
_cell_volume       218.67077
_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
  As1 As 0.23967 0.94200 0.98369 1.00000
  As2 As 0.27445 0.51416 0.00295 1.00000
  As3 As 0.76884 0.49488 0.50144 1.00000
  As4 As 0.81221 0.98081 0.45270 1.00000
  Pd1 Pd 0.30366 0.14668 0.25802 1.00000
  Pd2 Pd 0.76445 0.68752 0.08765 1.00000
  Pd3 Pd 0.75570 0.61781 0.74295 1.00000
  Pd4 Pd 0.82044 0.13063 0.65687 1.00000
  Pd5 Pd 0.19190 0.75118 0.38754 1.00000
  Pd6 Pd 0.26968 0.40436 0.38582 1.00000
  Pd7 Pd 0.23515 0.35630 0.79474 1.00000
  Pd8 Pd 0.31090 0.87283 0.70519 1.00000
  Au1 Au 0.75293 0.10083 0.04045 1.00000
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