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BaCa2PdO5

Alexandria ALEX

Alex-ID: agm005177947 · Space group: Immm (#71)

Basic Information

Formula
BaCa2PdO5
Alex-ID
agm005177947
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
130.42
ų
Cell a
3.9610
Å
Cell b
5.8522
Å
Cell c
6.6437
Å
α angle
116.13
°
β angle
107.34
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaCa2PdO5
Ba
1.00 · 11.1%
Ca
2.00 · 22.2%
Pd
1.00 · 11.1%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0576
eV/atom
Formation energy
-2.4473
eV/atom
Corrected total energy
-57.9360
eV
Raw total energy
-54.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0185
eV
DOS at Fermi level
7.4815
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

ABC2D5_40_spg71

Decomposition

Ca6PdO8 Ba3CaPdO6 BaPdO3

Computed at

2023-01-17 07:50:46.895823

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: agm005177947).

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 agm005177947
data_agm005177947
_cell_length_a     3.96102
_cell_length_b     5.85217
_cell_length_c     6.64372
_cell_angle_alpha  116.13124
_cell_angle_beta   107.34367
_cell_angle_gamma  90.00000
_cell_volume       130.41937
_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 0.00000 0.50000 0.00000 1.00000
  Ca1 Ca 0.21100 0.21100 0.42200 1.00000
  Ca2 Ca 0.78900 0.78900 0.57800 1.00000
  Pd1 Pd 0.50000 0.00000 0.00000 1.00000
  O1 O 0.63622 0.90028 0.27243 1.00000
  O2 O 0.36378 0.09972 0.72757 1.00000
  O3 O 0.36378 0.62785 0.72757 1.00000
  O4 O 0.63622 0.37215 0.27243 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
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