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CdAg2(PdO3)2

Alexandria ALEX

Alex-ID: agm004580912 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
CdAg2(PdO3)2
Alex-ID
agm004580912
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
155.43
ų
Cell a
5.4871
Å
Cell b
5.4871
Å
Cell c
6.5873
Å
α angle
103.07
°
β angle
103.07
°
γ angle
118.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdAg2(PdO3)2
Cd
1.00 · 9.1%
Ag
2.00 · 18.2%
Pd
2.00 · 18.2%
O
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0718
eV/atom
Formation energy
-0.7547
eV/atom
Corrected total energy
-55.0625
eV
Raw total energy
-50.8488
eV

Electronic Structure

Indirect band gap
0.6589
eV
Direct band gap
0.9079
eV
DOS at Fermi level
-0.1379
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Ag2O Cd(PdO2)3 AgO CdO

Computed at

2022-06-24 18:29:05.980324

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: agm004580912).

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 agm004580912
data_agm004580912
_cell_length_a     5.48710
_cell_length_b     5.48710
_cell_length_c     6.58729
_cell_angle_alpha  103.06540
_cell_angle_beta   103.06540
_cell_angle_gamma  118.94293
_cell_volume       155.42625
_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
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
  Ag1 Ag 0.82843 0.17157 0.00000 1.00000
  Ag2 Ag 0.17157 0.82843 0.00000 1.00000
  Pd1 Pd 0.33350 0.66650 0.50000 1.00000
  Pd2 Pd 0.66650 0.33350 0.50000 1.00000
  O1 O 0.74460 0.74460 0.68845 1.00000
  O2 O 0.09862 0.47034 0.68757 1.00000
  O3 O 0.25540 0.25540 0.31155 1.00000
  O4 O 0.47034 0.09862 0.68757 1.00000
  O5 O 0.90138 0.52966 0.31243 1.00000
  O6 O 0.52966 0.90138 0.31243 1.00000
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