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BaDy(FeO3)4

Alexandria ALEX

Alex-ID: agm005266728 · Space group: P4/mmm (#123)

Basic Information

Formula
BaDy(FeO3)4
Alex-ID
agm005266728
Elements
4
Sites
18
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
227.85
ų
Cell a
5.4556
Å
Cell b
5.4556
Å
Cell c
7.6554
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaDy(FeO3)4
Ba
1.00 · 5.6%
Dy
1.00 · 5.6%
Fe
4.00 · 22.2%
O
12.00 · 66.7%

Energy & Stability

Energy above hull
0.3207
eV/atom
Formation energy
-1.7411
eV/atom
Corrected total energy
-131.2152
eV
Raw total energy
-111.8557
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
5.8980
Total magnetisation
19.1587
μB

Additional Information

Prototype ID

ABC4D12_91_spg123

Decomposition

DyFeO3 Ba(FeO2)2 Fe2O3 BaO10

Computed at

2023-05-07 16:05:44.158217

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: agm005266728).

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 agm005266728
data_agm005266728
_cell_length_a     5.45561
_cell_length_b     5.45561
_cell_length_c     7.65539
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.85291
_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 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.00000 0.50000 0.74838 1.00000
  Fe2 Fe 0.00000 0.50000 0.25162 1.00000
  Fe3 Fe 0.50000 0.00000 0.25162 1.00000
  Fe4 Fe 0.50000 0.00000 0.74838 1.00000
  O1 O 0.23783 0.23783 0.27006 1.00000
  O2 O 0.23783 0.23783 0.72994 1.00000
  O3 O 0.76217 0.76217 0.72994 1.00000
  O4 O 0.76217 0.76217 0.27006 1.00000
  O5 O 0.76217 0.23783 0.72994 1.00000
  O6 O 0.76217 0.23783 0.27006 1.00000
  O7 O 0.23783 0.76217 0.72994 1.00000
  O8 O 0.23783 0.76217 0.27006 1.00000
  O9 O 0.00000 0.50000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.50000 0.00000 0.50000 1.00000
  O12 O 0.50000 0.00000 0.00000 1.00000
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