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Ca2CoPdO4

Alexandria ALEX

Alex-ID: agm004765147 · Space group: I-4 (#82)

Basic Information

Formula
Ca2CoPdO4
Alex-ID
agm004765147
Elements
4
Sites
8
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
107.05
ų
Cell a
5.1838
Å
Cell b
5.1838
Å
Cell c
5.1838
Å
α angle
106.72
°
β angle
110.86
°
γ angle
110.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ca2CoPdO4
Ca
2.00 · 25.0%
Co
1.00 · 12.5%
Pd
1.00 · 12.5%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1518
eV/atom
Formation energy
-2.0620
eV/atom
Corrected total energy
-52.6494
eV
Raw total energy
-47.9663
eV

Electronic Structure

Indirect band gap
1.4915
eV
Direct band gap
1.5629
eV
DOS at Fermi level
-0.0001
Total magnetisation
3.0492
μB

Additional Information

Prototype ID

ABC2D4_368_spg23

Decomposition

CaPd3O4 Co3O4 CaO Pd

Computed at

2022-07-18 15:02:25.095499

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: agm004765147).

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 agm004765147
data_agm004765147
_cell_length_a     5.18383
_cell_length_b     5.18383
_cell_length_c     5.18383
_cell_angle_alpha  106.72107
_cell_angle_beta   110.86355
_cell_angle_gamma  110.86355
_cell_volume       107.04943
_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
  Ca1 Ca 0.50000 0.75000 0.25000 1.00000
  Ca2 Ca 0.00000 0.00000 0.00000 1.00000
  Co1 Co 0.00000 0.50000 0.50000 1.00000
  Pd1 Pd 0.50000 0.25000 0.75000 1.00000
  O1 O 0.63134 0.51524 0.54063 1.00000
  O2 O 0.02540 0.11610 0.48476 1.00000
  O3 O 0.97460 0.45937 0.09070 1.00000
  O4 O 0.36866 0.90930 0.88390 1.00000
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