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Ba2YPdO5

Alexandria ALEX

Alex-ID: agm005150160 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Ba2YPdO5
Alex-ID
agm005150160
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
300.83
ų
Cell a
3.5732
Å
Cell b
7.2398
Å
Cell c
12.0001
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2YPdO5
Ba
4.00 · 22.2%
Y
2.00 · 11.1%
Pd
2.00 · 11.1%
O
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1740
eV/atom
Formation energy
-2.5332
eV/atom
Corrected total energy
-126.1828
eV
Raw total energy
-119.1599
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.2432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_220_spg36

Decomposition

BaY2O4 Ba2PdO3 Ba4(PdO3)3

Computed at

2023-01-17 17:08:11.858560

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: agm005150160).

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 agm005150160
data_agm005150160
_cell_length_a     3.57320
_cell_length_b     7.23976
_cell_length_c     12.00013
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.28683
_cell_volume       300.83161
_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 0.85074 0.70148 0.80674 1.00000
  Ba2 Ba 0.09603 0.19206 0.68560 1.00000
  Ba3 Ba 0.14926 0.29852 0.30674 1.00000
  Ba4 Ba 0.90397 0.80794 0.18560 1.00000
  Y1 Y 0.79302 0.58603 0.52164 1.00000
  Y2 Y 0.20698 0.41397 0.02164 1.00000
  Pd1 Pd 0.52044 0.04088 0.94879 1.00000
  Pd2 Pd 0.47956 0.95912 0.44879 1.00000
  O1 O 0.37176 0.74352 0.98863 1.00000
  O2 O 0.66692 0.33384 0.89843 1.00000
  O3 O 0.48434 0.96868 0.78308 1.00000
  O4 O 0.27721 0.55442 0.64072 1.00000
  O5 O 0.95059 0.90119 0.55034 1.00000
  O6 O 0.62824 0.25648 0.48863 1.00000
  O7 O 0.33308 0.66616 0.39843 1.00000
  O8 O 0.51566 0.03132 0.28308 1.00000
  O9 O 0.72279 0.44558 0.14072 1.00000
  O10 O 0.04941 0.09881 0.05034 1.00000
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