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Ba(FeO2)2

Alexandria ALEX

Alex-ID: agm005250123 · Space group: P6_322 (#182)

Basic Information

Formula
Ba(FeO2)2
Alex-ID
agm005250123
Elements
3
Sites
14
Space group
P6_322 (#182)
Crystal system
hexagonal
Volume
242.31
ų
Cell a
5.5026
Å
Cell b
5.5026
Å
Cell c
9.2406
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(FeO2)2
Ba
2.00 · 14.3%
Fe
4.00 · 28.6%
O
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0532
eV/atom
Formation energy
-2.1913
eV/atom
Corrected total energy
-108.0395
eV
Raw total energy
-91.4892
eV

Electronic Structure

Indirect band gap
1.7480
eV
Direct band gap
1.7480
eV
DOS at Fermi level
0.0000
Total magnetisation
20.0000
μB

Additional Information

Prototype ID

AB2C4_224_spg182

Decomposition

Ba(FeO2)2

Computed at

2023-05-06 18:39:37.150183

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: agm005250123).

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 agm005250123
data_agm005250123
_cell_length_a     5.50263
_cell_length_b     5.50263
_cell_length_c     9.24055
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       242.30898
_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 0.75000 1.00000
  Ba2 Ba 0.00000 0.00000 0.25000 1.00000
  Fe1 Fe 0.33333 0.66667 0.45228 1.00000
  Fe2 Fe 0.66667 0.33333 0.95228 1.00000
  Fe3 Fe 0.66667 0.33333 0.54772 1.00000
  Fe4 Fe 0.33333 0.66667 0.04772 1.00000
  O1 O 0.67226 0.00000 0.50000 1.00000
  O2 O 0.67226 0.67226 0.00000 1.00000
  O3 O 0.00000 0.32774 0.00000 1.00000
  O4 O 0.00000 0.67226 0.50000 1.00000
  O5 O 0.32774 0.32774 0.50000 1.00000
  O6 O 0.32774 0.00000 0.00000 1.00000
  O7 O 0.33333 0.66667 0.25000 1.00000
  O8 O 0.66667 0.33333 0.75000 1.00000
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