Navigation

HEAS Data Platform · Materials Science Database

Ag2AsPd8

Alexandria ALEX

Alex-ID: agm005926558 · Space group: Immm (#71)

Basic Information

Formula
Ag2AsPd8
Alex-ID
agm005926558
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
180.13
ų
Cell a
4.6025
Å
Cell b
5.7924
Å
Cell c
7.7088
Å
α angle
112.19
°
β angle
107.38
°
γ angle
89.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2AsPd8
Ag
2.00 · 18.2%
As
1.00 · 9.1%
Pd
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
-0.0977
eV/atom
Corrected total energy
-52.9692
eV
Raw total energy
-52.9692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3685
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_25_spg8

Decomposition

AsPd5 Pd AgPd

Computed at

2023-09-24 16:37:55

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: agm005926558).

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 agm005926558
data_agm005926558
_cell_length_a     4.60250
_cell_length_b     5.79244
_cell_length_c     7.70882
_cell_angle_alpha  112.18842
_cell_angle_beta   107.38407
_cell_angle_gamma  89.98312
_cell_volume       180.12508
_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
  Ag1 Ag 0.18528 0.68615 0.37114 1.00000
  Ag2 Ag 0.81472 0.31385 0.62886 1.00000
  As1 As 0.50001 0.00000 0.00000 1.00000
  Pd1 Pd 0.63675 0.39588 0.27417 1.00000
  Pd2 Pd 0.36416 0.12426 0.72772 1.00000
  Pd3 Pd 0.18152 0.18139 0.36344 1.00000
  Pd4 Pd 0.99967 0.74990 0.99946 1.00000
  Pd5 Pd 0.81848 0.81861 0.63656 1.00000
  Pd6 Pd 0.63584 0.87574 0.27228 1.00000
  Pd7 Pd 0.36325 0.60412 0.72583 1.00000
  Pd8 Pd 0.00034 0.25010 0.00054 1.00000
Get direct link