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Ba2CePdO5

Alexandria ALEX

Alex-ID: agm005145871 · Space group: Cmc2_1 (#36)

Alexandria Database API

Basic Information

Formula
Ba2CePdO5
Alex-ID
agm005145871
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
315.63
ų
Cell a
3.7644
Å
Cell b
8.1307
Å
Cell c
10.6002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2CePdO5
Ba
4.00 · 22.2%
Ce
2.00 · 11.1%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1823
eV/atom
Formation energy
-2.6690
eV/atom
Corrected total energy
-127.5690
eV
Raw total energy
-120.5461
eV

Electronic Structure

Indirect band gap
0.5579
eV
Direct band gap
0.5579
eV
DOS at Fermi level
0.2878
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

Ba2CePdO6 Ba2PdO3 BaCeO3 Pd

Computed at

2023-01-17 15:23:42.794976

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: agm005145871).

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 agm005145871
data_agm005145871
_cell_length_a     3.76439
_cell_length_b     8.13065
_cell_length_c     10.60016
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.38503
_cell_volume       315.62592
_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
  Ba1 Ba 0.88375 0.76751 0.81860 1.00000
  Ba2 Ba 0.11472 0.22944 0.69279 1.00000
  Ba3 Ba 0.11625 0.23249 0.31860 1.00000
  Ba4 Ba 0.88528 0.77056 0.19279 1.00000
  Ce1 Ce 0.79420 0.58840 0.50084 1.00000
  Ce2 Ce 0.20580 0.41160 0.00084 1.00000
  Pd1 Pd 0.54569 0.09139 0.98021 1.00000
  Pd2 Pd 0.45431 0.90861 0.48021 1.00000
  O1 O 0.33869 0.67739 0.01606 1.00000
  O2 O 0.71203 0.42406 0.86678 1.00000
  O3 O 0.50533 0.01066 0.79591 1.00000
  O4 O 0.31115 0.62231 0.63094 1.00000
  O5 O 0.95177 0.90353 0.52184 1.00000
  O6 O 0.66131 0.32261 0.51606 1.00000
  O7 O 0.28797 0.57594 0.36678 1.00000
  O8 O 0.49467 0.98934 0.29591 1.00000
  O9 O 0.68885 0.37769 0.13094 1.00000
  O10 O 0.04823 0.09647 0.02184 1.00000
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