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Cs5PdSeO2

Alexandria ALEX

Alex-ID: agm005148382 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Cs5PdSeO2
Alex-ID
agm005148382
Elements
4
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
346.70
ų
Cell a
5.9417
Å
Cell b
5.9417
Å
Cell c
9.8205
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5PdSeO2
Cs
5.00 · 55.6%
Pd
1.00 · 11.1%
Se
1.00 · 11.1%
O
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.1083
eV/atom
Corrected total energy
-32.8564
eV
Raw total energy
-31.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5218
Total magnetisation
1.0137
μB

Additional Information

Prototype ID

ABC2D5_30_spg123

Decomposition

Cs5PdSeO2

Computed at

2023-01-25 20:20:31.784625

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: agm005148382).

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 agm005148382
data_agm005148382
_cell_length_a     5.94168
_cell_length_b     5.94168
_cell_length_c     9.82051
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       346.69916
_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
  Cs1 Cs 0.00000 0.00000 0.50000 1.00000
  Cs2 Cs 0.00000 0.50000 0.76367 1.00000
  Cs3 Cs 0.50000 0.00000 0.23633 1.00000
  Cs4 Cs 0.00000 0.50000 0.23633 1.00000
  Cs5 Cs 0.50000 0.00000 0.76367 1.00000
  Pd1 Pd 0.00000 0.00000 0.00000 1.00000
  Se1 Se 0.50000 0.50000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.19993 1.00000
  O2 O 0.00000 0.00000 0.80007 1.00000
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