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BaSr3Pd2(OF)4

Alexandria ALEX

Alex-ID: agm003214366 · Space group: P4mm (#99)

Alexandria Database API

Basic Information

Formula
BaSr3Pd2(OF)4
Alex-ID
agm003214366
Elements
5
Sites
14
Space group
P4mm (#99)
Crystal system
tetragonal
Volume
226.07
ų
Cell a
4.1260
Å
Cell b
4.1260
Å
Cell c
13.2796
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSr3Pd2(OF)4
Ba
1.00 · 7.1%
Sr
3.00 · 21.4%
Pd
2.00 · 14.3%
O
4.00 · 28.6%
F
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-2.8944
eV/atom
Corrected total energy
-83.4133
eV
Raw total energy
-80.6041
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1074
eV
DOS at Fermi level
6.1784
Total magnetisation
0.1336
μB

Additional Information

Prototype ID

AB2C3D4E4_0_spg99

Decomposition

SrPd3O4 Sr2PdO3 BaF2 SrF2

Computed at

2021-12-05 17:47:47.042028

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: agm003214366).

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 agm003214366
data_agm003214366
_cell_length_a     4.12598
_cell_length_b     4.12598
_cell_length_c     13.27959
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       226.06824
_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 0.50000 0.50000 0.13646 1.00000
  Sr1 Sr 0.00000 0.00000 0.63810 1.00000
  Sr2 Sr 0.00000 0.00000 0.37087 1.00000
  Sr3 Sr 0.50000 0.50000 0.85731 1.00000
  Pd1 Pd 0.00000 0.00000 0.00367 1.00000
  Pd2 Pd 0.50000 0.50000 0.50454 1.00000
  O1 O 0.50000 0.00000 0.98265 1.00000
  O2 O 0.00000 0.50000 0.50381 1.00000
  O3 O 0.00000 0.50000 0.98265 1.00000
  O4 O 0.50000 0.00000 0.50381 1.00000
  F1 F 0.00000 0.50000 0.26250 1.00000
  F2 F 0.50000 0.00000 0.74556 1.00000
  F3 F 0.50000 0.00000 0.26250 1.00000
  F4 F 0.00000 0.50000 0.74556 1.00000
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