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Ba3SrFePdO8

Alexandria ALEX

Alex-ID: agm010972385 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
Ba3SrFePdO8
Alex-ID
agm010972385
Elements
5
Sites
14
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
218.79
ų
Cell a
7.1956
Å
Cell b
7.1956
Å
Cell c
5.7654
Å
α angle
90.00
°
β angle
90.00
°
γ angle
132.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3SrFePdO8
Ba
3.00 · 21.4%
Sr
1.00 · 7.1%
Fe
1.00 · 7.1%
Pd
1.00 · 7.1%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0349
eV/atom
Formation energy
-2.3245
eV/atom
Corrected total energy
-93.3213
eV
Raw total energy
-84.9699
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.4673
Total magnetisation
5.6320
μB

Additional Information

Prototype ID

ABCD3E8_2_spg38

Decomposition

Ba4Fe2PdO10 Ba3SrPdO6 Sr2FeO4 BaPdO3

Computed at

2024-04-10 10:45:49.672807

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: agm010972385).

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 agm010972385
data_agm010972385
_cell_length_a     7.19559
_cell_length_b     7.19559
_cell_length_c     5.76538
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  132.86562
_cell_volume       218.79401
_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 0.85479 0.14521 0.50000 1.00000
  Ba2 Ba 0.35680 0.64320 0.00000 1.00000
  Ba3 Ba 0.64384 0.35616 0.00000 1.00000
  Sr1 Sr 0.13474 0.86526 0.50000 1.00000
  Fe1 Fe 0.49876 0.50124 0.50000 1.00000
  Pd1 Pd 0.00136 0.99864 0.00000 1.00000
  O1 O 0.75744 0.75150 0.74639 1.00000
  O2 O 0.24850 0.24256 0.25361 1.00000
  O3 O 0.75744 0.75150 0.25361 1.00000
  O4 O 0.24850 0.24256 0.74639 1.00000
  O5 O 0.15746 0.84254 0.00000 1.00000
  O6 O 0.65001 0.34999 0.50000 1.00000
  O7 O 0.34545 0.65455 0.50000 1.00000
  O8 O 0.84493 0.15507 0.00000 1.00000
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