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CdPdO2

Alexandria ALEX

Alex-ID: agm002170218 · Space group: C2/m (#12)

Basic Information

Formula
CdPdO2
Alex-ID
agm002170218
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
112.43
ų
Cell a
4.5915
Å
Cell b
4.6077
Å
Cell c
6.1089
Å
α angle
68.85
°
β angle
69.10
°
γ angle
79.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdPdO2
O
4.00 · 50.0%
Pd
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1771
eV/atom
Formation energy
-0.8972
eV/atom
Corrected total energy
-39.2435
eV
Raw total energy
-36.4343
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
2.8362
Total magnetisation
0.6328
μB

Additional Information

Prototype ID

ABC2_829_spg12

Decomposition

PdO CdO

Computed at

2018-05-30 23:36:48

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: agm002170218).

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 agm002170218
data_agm002170218
_cell_length_a     4.59151
_cell_length_b     4.60765
_cell_length_c     6.10895
_cell_angle_alpha  68.85218
_cell_angle_beta   69.10297
_cell_angle_gamma  79.78138
_cell_volume       112.43274
_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
  O1 O 0.31192 0.81203 0.83956 1.00000
  O2 O 0.68808 0.18797 0.16044 1.00000
  O3 O 0.27146 0.77102 0.36623 1.00000
  O4 O 0.72854 0.22898 0.63377 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  Pd2 Pd 0.00000 0.50000 0.00000 1.00000
  Cd1 Cd 0.74392 0.75548 0.50108 1.00000
  Cd2 Cd 0.25608 0.24452 0.49892 1.00000
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