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Ba3Sr(FeO3)4

Alexandria ALEX

Alex-ID: agm010755705 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Ba3Sr(FeO3)4
Alex-ID
agm010755705
Elements
4
Sites
20
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
257.52
ų
Cell a
5.6709
Å
Cell b
5.6709
Å
Cell c
8.0077
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba3Sr(FeO3)4
Ba
3.00 · 15.0%
Sr
1.00 · 5.0%
Fe
4.00 · 20.0%
O
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0192
eV/atom
Formation energy
-2.2554
eV/atom
Corrected total energy
-145.9141
eV
Raw total energy
-126.5546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2788
Total magnetisation
17.7501
μB

Additional Information

Prototype ID

AB3C4D12_7_spg6

Decomposition

BaO4 Ba8Fe8O21 Sr12Fe8O27 Ba(FeO2)2

Computed at

2024-05-14 22:25:22.207933

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: agm010755705).

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 agm010755705
data_agm010755705
_cell_length_a     5.67094
_cell_length_b     5.67094
_cell_length_c     8.00771
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       257.52455
_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 0.00000 0.50000 1.00000
  Ba2 Ba 0.50000 0.50000 0.50000 1.00000
  Ba3 Ba 0.00000 0.00000 0.00000 1.00000
  Sr1 Sr 0.50000 0.50000 0.00000 1.00000
  Fe1 Fe 0.50000 0.00000 0.24799 1.00000
  Fe2 Fe 0.00000 0.50000 0.75201 1.00000
  Fe3 Fe 0.50000 0.00000 0.75201 1.00000
  Fe4 Fe 0.00000 0.50000 0.24799 1.00000
  O1 O 0.74698 0.74698 0.24517 1.00000
  O2 O 0.74698 0.25302 0.75483 1.00000
  O3 O 0.25302 0.25302 0.75483 1.00000
  O4 O 0.25302 0.74698 0.24517 1.00000
  O5 O 0.25302 0.25302 0.24517 1.00000
  O6 O 0.25302 0.74698 0.75483 1.00000
  O7 O 0.74698 0.74698 0.75483 1.00000
  O8 O 0.74698 0.25302 0.24517 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.50000 0.00000 0.50000 1.00000
  O11 O 0.00000 0.50000 0.00000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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