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Sr2FeO3

Alexandria ALEX

Alex-ID: agm005754063 · Space group: Immm (#71)

Basic Information

Formula
Sr2FeO3
Alex-ID
agm005754063
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
181.71
ų
Cell a
3.4495
Å
Cell b
5.0739
Å
Cell c
10.3818
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr2FeO3
Sr
4.00 · 33.3%
Fe
2.00 · 16.7%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1195
eV/atom
Formation energy
-2.5078
eV/atom
Corrected total energy
-83.5260
eV
Raw total energy
-73.8463
eV

Electronic Structure

Indirect band gap
2.2767
eV
Direct band gap
2.2767
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0139
μB

Additional Information

Prototype ID

AB2C3_425_spg71

Decomposition

Sr2FeO3

Computed at

2023-08-24 01:44:07.074828

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: agm005754063).

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 agm005754063
data_agm005754063
_cell_length_a     3.44954
_cell_length_b     5.07389
_cell_length_c     10.38177
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00011
_cell_angle_gamma  90.00000
_cell_volume       181.70794
_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
  Sr1 Sr 0.50000 0.99961 0.16468 1.00000
  Sr2 Sr 1.00000 0.50039 0.66468 1.00000
  Sr3 Sr 0.00000 0.49961 0.33532 1.00000
  Sr4 Sr 0.50000 0.00039 0.83532 1.00000
  Fe1 Fe 0.00000 0.50000 0.00000 1.00000
  Fe2 Fe 0.50000 0.00000 0.50000 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.49966 0.14319 1.00000
  O4 O 0.50000 0.50034 0.85681 1.00000
  O5 O 1.00000 0.00034 0.64319 1.00000
  O6 O 0.00000 0.99966 0.35681 1.00000
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