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CuPdO4

Alexandria ALEX

Alex-ID: agm003753109 · Space group: P2_1/c (#14)

Basic Information

Formula
CuPdO4
Alex-ID
agm003753109
Elements
3
Sites
12
Space group
P2_1/c (#14)
Crystal system
monoclinic
Volume
123.94
ų
Cell a
4.3677
Å
Cell b
5.5478
Å
Cell c
5.5285
Å
α angle
112.31
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuPdO4
Cu
2.00 · 16.7%
Pd
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1356
eV/atom
Formation energy
-0.6576
eV/atom
Corrected total energy
-66.2629
eV
Raw total energy
-60.6446
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0022
eV
DOS at Fermi level
11.2336
Total magnetisation
0.0776
μB

Additional Information

Prototype ID

ABC4_211_spg14

Decomposition

PdO2 CuPdO3 CuO5

Computed at

2022-04-18 19:16:28.888991

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: agm003753109).

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 agm003753109
data_agm003753109
_cell_length_a     4.36770
_cell_length_b     5.54784
_cell_length_c     5.52849
_cell_angle_alpha  112.30653
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       123.93743
_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
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.50000 0.00000 0.50000 1.00000
  Pd1 Pd 0.50000 0.50000 0.00000 1.00000
  Pd2 Pd 0.00000 0.00000 0.00000 1.00000
  O1 O 0.25362 0.82307 0.18533 1.00000
  O2 O 0.24638 0.32307 0.18533 1.00000
  O3 O 0.74453 0.67549 0.32843 1.00000
  O4 O 0.24453 0.82451 0.67157 1.00000
  O5 O 0.75547 0.17549 0.32843 1.00000
  O6 O 0.25547 0.32451 0.67157 1.00000
  O7 O 0.75362 0.67693 0.81467 1.00000
  O8 O 0.74638 0.17693 0.81467 1.00000
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