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BaSrFeO4

Alexandria ALEX

Alex-ID: agm005051243 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
BaSrFeO4
Alex-ID
agm005051243
Elements
4
Sites
14
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
205.88
ų
Cell a
5.6457
Å
Cell b
5.6466
Å
Cell c
7.0483
Å
α angle
90.00
°
β angle
113.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaSrFeO4
Ba
2.00 · 14.3%
Sr
2.00 · 14.3%
Fe
2.00 · 14.3%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0196
eV/atom
Formation energy
-2.5108
eV/atom
Corrected total energy
-98.9669
eV
Raw total energy
-87.8826
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0609
eV
DOS at Fermi level
1.5821
Total magnetisation
7.9686
μB

Additional Information

Prototype ID

ABCD4_44_spg63

Decomposition

Ba2FeO4 Sr2FeO4

Computed at

2022-07-16 00:19:08.241893

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: agm005051243).

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 agm005051243
data_agm005051243
_cell_length_a     5.64570
_cell_length_b     5.64656
_cell_length_c     7.04828
_cell_angle_alpha  90.00000
_cell_angle_beta   113.60957
_cell_angle_gamma  90.00000
_cell_volume       205.88305
_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 0.10288 0.25000 0.20577 1.00000
  Ba2 Ba 0.89712 0.75000 0.79423 1.00000
  Sr1 Sr 0.61282 0.75000 0.22564 1.00000
  Sr2 Sr 0.38718 0.25000 0.77436 1.00000
  Fe1 Fe 0.25227 0.75000 0.50455 1.00000
  Fe2 Fe 0.74773 0.25000 0.49545 1.00000
  O1 O 0.89860 0.25000 0.79720 1.00000
  O2 O 0.40708 0.75000 0.81416 1.00000
  O3 O 0.10140 0.75000 0.20280 1.00000
  O4 O 0.59292 0.25000 0.18584 1.00000
  O5 O 0.50000 0.50000 0.50000 1.00000
  O6 O 0.00000 0.00000 0.50000 1.00000
  O7 O 0.50000 0.00000 0.50000 1.00000
  O8 O 0.00000 0.50000 0.50000 1.00000
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