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Ag2PdCl4

Alexandria ALEX

Alex-ID: agm005877653 · Space group: Fmm2 (#42)

Basic Information

Formula
Ag2PdCl4
Alex-ID
agm005877653
Elements
3
Sites
7
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
164.27
ų
Cell a
6.7475
Å
Cell b
6.7475
Å
Cell c
5.8701
Å
α angle
122.70
°
β angle
122.68
°
γ angle
93.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PdCl4
Pd
1.00 · 14.3%
Ag
2.00 · 28.6%
Cl
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0774
eV/atom
Formation energy
-0.7165
eV/atom
Corrected total energy
-20.9264
eV
Raw total energy
-20.9264
eV

Electronic Structure

Indirect band gap
1.0790
eV
Direct band gap
1.1234
eV
DOS at Fermi level
-0.0041
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_755_spg139

Decomposition

PdCl2 AgCl

Computed at

2023-09-08 14:17:58

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: agm005877653).

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 agm005877653
data_agm005877653
_cell_length_a     6.74754
_cell_length_b     6.74754
_cell_length_c     5.87008
_cell_angle_alpha  122.70484
_cell_angle_beta   122.67697
_cell_angle_gamma  93.45463
_cell_volume       164.26881
_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
  Pd1 Pd 0.00282 0.00285 0.00566 1.00000
  Ag1 Ag 0.74088 0.24099 0.48190 1.00000
  Ag2 Ag 0.24091 0.74102 0.48190 1.00000
  Cl1 Cl 0.28966 0.28970 0.08118 1.00000
  Cl2 Cl 0.20178 0.73251 0.93429 1.00000
  Cl3 Cl 0.79148 0.79152 0.08118 1.00000
  Cl4 Cl 0.73248 0.20177 0.93425 1.00000
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