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PaAgPdO5

Alexandria ALEX

Alex-ID: agm005065232 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
PaAgPdO5
Alex-ID
agm005065232
Elements
4
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
249.46
ų
Cell a
6.2288
Å
Cell b
6.2288
Å
Cell c
7.5564
Å
α angle
103.85
°
β angle
103.85
°
γ angle
110.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PaAgPdO5
Pa
2.00 · 12.5%
Ag
2.00 · 12.5%
Pd
2.00 · 12.5%
O
10.00 · 62.5%

Energy & Stability

Energy above hull
0.2678
eV/atom
Formation energy
-1.8933
eV/atom
Corrected total energy
-114.9608
eV
Raw total energy
-107.9379
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0962
eV
DOS at Fermi level
4.6504
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD5_221_spg15

Decomposition

Pa3AgO8 Ag(PdO2)3 AgO

Computed at

2022-07-13 03:28:55.450142

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: agm005065232).

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 agm005065232
data_agm005065232
_cell_length_a     6.22875
_cell_length_b     6.22875
_cell_length_c     7.55636
_cell_angle_alpha  103.85444
_cell_angle_beta   103.85444
_cell_angle_gamma  110.38354
_cell_volume       249.46126
_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
  Pa1 Pa 0.00000 0.00000 0.50000 1.00000
  Pa2 Pa 0.00000 0.00000 0.00000 1.00000
  Ag1 Ag 0.33675 0.66325 0.25000 1.00000
  Ag2 Ag 0.66325 0.33675 0.75000 1.00000
  Pd1 Pd 0.69544 0.30456 0.25000 1.00000
  Pd2 Pd 0.30456 0.69544 0.75000 1.00000
  O1 O 0.11226 0.88774 0.25000 1.00000
  O2 O 0.88774 0.11226 0.75000 1.00000
  O3 O 0.00545 0.32630 0.20964 1.00000
  O4 O 0.99455 0.67370 0.79036 1.00000
  O5 O 0.67370 0.99455 0.29036 1.00000
  O6 O 0.32630 0.00545 0.70964 1.00000
  O7 O 0.74127 0.63317 0.38495 1.00000
  O8 O 0.25873 0.36683 0.61505 1.00000
  O9 O 0.36683 0.25873 0.11505 1.00000
  O10 O 0.63317 0.74127 0.88495 1.00000
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