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Ba2Fe3O8

Alexandria ALEX

Alex-ID: agm005251828 · Space group: P4/mmm (#123)

Basic Information

Formula
Ba2Fe3O8
Alex-ID
agm005251828
Elements
3
Sites
13
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
196.75
ų
Cell a
3.9340
Å
Cell b
3.9340
Å
Cell c
12.7126
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Fe3O8
Ba
2.00 · 15.4%
Fe
3.00 · 23.1%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2154
eV/atom
Formation energy
-1.9151
eV/atom
Corrected total energy
-93.7959
eV
Raw total energy
-79.9785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.6751
Total magnetisation
14.9223
μB

Additional Information

Prototype ID

A2B3C8_55_spg123

Decomposition

BaO4 Ba(FeO2)2

Computed at

2023-05-06 14:14:59.245917

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: agm005251828).

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 agm005251828
data_agm005251828
_cell_length_a     3.93401
_cell_length_b     3.93401
_cell_length_c     12.71262
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       196.74609
_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 0.16313 1.00000
  Ba2 Ba 0.50000 0.50000 0.83687 1.00000
  Fe1 Fe 0.00000 0.00000 0.31857 1.00000
  Fe2 Fe 0.00000 0.00000 0.00000 1.00000
  Fe3 Fe 0.00000 0.00000 0.68143 1.00000
  O1 O 0.00000 0.50000 0.32960 1.00000
  O2 O 0.50000 0.00000 0.32960 1.00000
  O3 O 0.50000 0.00000 0.00000 1.00000
  O4 O 0.00000 0.00000 0.15951 1.00000
  O5 O 0.00000 0.50000 0.67040 1.00000
  O6 O 0.50000 0.00000 0.67040 1.00000
  O7 O 0.00000 0.00000 0.84049 1.00000
  O8 O 0.00000 0.50000 0.00000 1.00000
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