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Ag2PdIO4

Alexandria ALEX

Alex-ID: agm004785698 · Space group: P1 (#1)

Basic Information

Formula
Ag2PdIO4
Alex-ID
agm004785698
Elements
4
Sites
8
Space group
P1 (#1)
Crystal system
triclinic
Volume
130.15
ų
Cell a
6.4075
Å
Cell b
5.3619
Å
Cell c
5.6888
Å
α angle
106.08
°
β angle
125.87
°
γ angle
103.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ag2PdIO4
Ag
2.00 · 25.0%
Pd
1.00 · 12.5%
I
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.2138
eV/atom
Formation energy
-0.4271
eV/atom
Corrected total energy
-35.6948
eV
Raw total energy
-32.8857
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3015
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D4_755_spg1

Decomposition

AgPdO2 AgIO3 AgI

Computed at

2022-07-19 00:57:32.504937

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: agm004785698).

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 agm004785698
data_agm004785698
_cell_length_a     6.40748
_cell_length_b     5.36195
_cell_length_c     5.68881
_cell_angle_alpha  106.08405
_cell_angle_beta   125.87387
_cell_angle_gamma  103.95047
_cell_volume       130.15209
_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 0.45013 0.93054 0.91368 1.00000
  Ag2 Ag 0.29193 0.27859 0.53145 1.00000
  Pd1 Pd 0.08101 0.60677 0.23040 1.00000
  I1 I 0.81187 0.79215 0.55401 1.00000
  O1 O 0.70562 0.51520 0.68628 1.00000
  O2 O 0.73664 0.47577 0.20509 1.00000
  O3 O 0.41154 0.72150 0.23954 1.00000
  O4 O 0.89832 0.06652 0.41366 1.00000
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