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CoAg3Pd3O8

Alexandria ALEX

Alex-ID: agm078342256 · Space group: C2/m (#12)

Basic Information

Formula
CoAg3Pd3O8
Alex-ID
agm078342256
Elements
4
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
214.92
ų
Cell a
6.2675
Å
Cell b
6.2675
Å
Cell c
7.1761
Å
α angle
65.44
°
β angle
114.56
°
γ angle
119.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoAg3Pd3O8
Co
1.00 · 6.7%
Ag
3.00 · 20.0%
Pd
3.00 · 20.0%
O
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0468
eV/atom
Formation energy
-0.7452
eV/atom
Corrected total energy
-82.1003
eV
Raw total energy
-74.6080
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0336
eV
DOS at Fermi level
4.7924
Total magnetisation
2.6716
μB

Additional Information

Prototype ID

AB3C3D8_34_spg12

Decomposition

Ag(PdO2)3 AgPdO2 CoAgO2

Computed at

2025-01-09 23:40:06

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: agm078342256).

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 agm078342256
data_agm078342256
_cell_length_a     6.26746
_cell_length_b     6.26746
_cell_length_c     7.17608
_cell_angle_alpha  65.44233
_cell_angle_beta   114.55767
_cell_angle_gamma  119.58522
_cell_volume       214.92477
_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
  Co1 Co 0.50000 0.50000 0.50000 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.00000 1.00000
  Pd1 Pd 0.50000 0.00000 0.50000 1.00000
  Pd2 Pd 0.00000 0.50000 0.50000 1.00000
  Pd3 Pd 0.00000 0.00000 0.50000 1.00000
  O1 O 0.62108 0.89556 0.33612 1.00000
  O2 O 0.37892 0.10444 0.66388 1.00000
  O3 O 0.89556 0.62108 0.66388 1.00000
  O4 O 0.10444 0.37892 0.33612 1.00000
  O5 O 0.61983 0.38017 0.35082 1.00000
  O6 O 0.38017 0.61983 0.64918 1.00000
  O7 O 0.88615 0.11385 0.66666 1.00000
  O8 O 0.11385 0.88615 0.33334 1.00000
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