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Ba2SrPdO4

Alexandria ALEX

Alex-ID: agm004775652 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Ba2SrPdO4
Alex-ID
agm004775652
Elements
4
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
305.89
ų
Cell a
3.6722
Å
Cell b
6.6129
Å
Cell c
13.1118
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2SrPdO4
Ba
4.00 · 25.0%
Sr
2.00 · 12.5%
Pd
2.00 · 12.5%
O
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3257
eV/atom
Formation energy
-2.1519
eV/atom
Corrected total energy
-95.5517
eV
Raw total energy
-89.9333
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
8.0918
Total magnetisation
2.8403
μB

Additional Information

Prototype ID

ABC2D4_342_spg63

Decomposition

Ba2PdO3 SrO

Computed at

2022-07-19 03:34:30.159496

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: agm004775652).

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 agm004775652
data_agm004775652
_cell_length_a     3.67221
_cell_length_b     6.61294
_cell_length_c     13.11178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.12020
_cell_volume       305.88820
_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 0.36932 0.73863 0.54969 1.00000
  Ba2 Ba 0.63068 0.26137 0.04969 1.00000
  Ba3 Ba 0.63068 0.26137 0.45031 1.00000
  Ba4 Ba 0.36932 0.73863 0.95031 1.00000
  Sr1 Sr 0.11493 0.22985 0.75000 1.00000
  Sr2 Sr 0.88507 0.77015 0.25000 1.00000
  Pd1 Pd 0.84343 0.68686 0.75000 1.00000
  Pd2 Pd 0.15657 0.31314 0.25000 1.00000
  O1 O 0.28420 0.56840 0.14055 1.00000
  O2 O 0.71580 0.43160 0.64055 1.00000
  O3 O 0.71580 0.43160 0.85945 1.00000
  O4 O 0.28420 0.56840 0.35945 1.00000
  O5 O 0.00000 0.00000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.00000 1.00000
  O7 O 0.44920 0.89840 0.75000 1.00000
  O8 O 0.55080 0.10160 0.25000 1.00000
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