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Ba(FeO2)4

Alexandria ALEX

Alex-ID: agm005284112 · Space group: P-31m (#162)

Basic Information

Formula
Ba(FeO2)4
Alex-ID
agm005284112
Elements
3
Sites
13
Space group
P-31m (#162)
Crystal system
trigonal
Volume
222.87
ų
Cell a
5.6187
Å
Cell b
5.6187
Å
Cell c
8.1518
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(FeO2)4
Ba
1.00 · 7.7%
Fe
4.00 · 30.8%
O
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2451
eV/atom
Formation energy
-1.7125
eV/atom
Corrected total energy
-97.7022
eV
Raw total energy
-81.1519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0838
eV
DOS at Fermi level
5.1820
Total magnetisation
18.0000
μB

Additional Information

Prototype ID

AB4C8_60_spg162

Decomposition

Ba(FeO2)2 BaO10 Fe2O3

Computed at

2023-05-06 14:05:36.620016

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: agm005284112).

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 agm005284112
data_agm005284112
_cell_length_a     5.61865
_cell_length_b     5.61865
_cell_length_c     8.15176
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       222.86710
_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 0.00000 1.00000
  Fe1 Fe 0.33333 0.66667 0.77134 1.00000
  Fe2 Fe 0.66667 0.33333 0.77134 1.00000
  Fe3 Fe 0.33333 0.66667 0.22866 1.00000
  Fe4 Fe 0.66667 0.33333 0.22866 1.00000
  O1 O 0.35068 0.35068 0.72840 1.00000
  O2 O 0.64932 0.00000 0.72840 1.00000
  O3 O 0.00000 0.64932 0.72840 1.00000
  O4 O 0.64932 0.64932 0.27160 1.00000
  O5 O 0.00000 0.35068 0.27160 1.00000
  O6 O 0.35068 0.00000 0.27160 1.00000
  O7 O 0.33333 0.66667 0.00000 1.00000
  O8 O 0.66667 0.33333 0.00000 1.00000
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