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BaFeO2

Alexandria ALEX

Alex-ID: agm005750366 · Space group: Cmcm (#63)

Basic Information

Formula
BaFeO2
Alex-ID
agm005750366
Elements
3
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
133.43
ų
Cell a
3.6093
Å
Cell b
6.1097
Å
Cell c
6.3141
Å
α angle
90.00
°
β angle
106.61
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaFeO2
Ba
2.00 · 25.0%
Fe
2.00 · 25.0%
O
4.00 · 50.0%

Energy & Stability

Energy above hull
0.0338
eV/atom
Formation energy
-2.2611
eV/atom
Corrected total energy
-58.6925
eV
Raw total energy
-50.4173
eV

Electronic Structure

Indirect band gap
1.6125
eV
Direct band gap
1.8930
eV
DOS at Fermi level
0.0000
Total magnetisation
8.0027
μB

Additional Information

Prototype ID

ABC2_3911_spg63

Decomposition

BaFeO2

Computed at

2023-07-13 05:20:38.370482

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: agm005750366).

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 agm005750366
data_agm005750366
_cell_length_a     3.60927
_cell_length_b     6.10975
_cell_length_c     6.31412
_cell_angle_alpha  90.00000
_cell_angle_beta   106.60721
_cell_angle_gamma  90.00000
_cell_volume       133.42911
_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 0.61997 0.75000 0.73994 1.00000
  Ba2 Ba 0.38003 0.25000 0.26006 1.00000
  Fe1 Fe 0.11580 0.25000 0.73159 1.00000
  Fe2 Fe 0.88420 0.75000 0.26841 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.00000 0.00000 0.50000 1.00000
  O3 O 0.30825 0.75000 0.11649 1.00000
  O4 O 0.69175 0.25000 0.88351 1.00000
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