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HEAS Data Platform · Materials Science Database

BaYFe3RuO7

Alexandria ALEX

Alex-ID: agm010980643 · Space group: P6_3mc (#186)

Alexandria Database API

Basic Information

Formula
BaYFe3RuO7
Alex-ID
agm010980643
Elements
5
Sites
26
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
389.73
ų
Cell a
6.5541
Å
Cell b
6.5541
Å
Cell c
10.4763
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaYFe3RuO7
Ba
2.00 · 7.7%
Y
2.00 · 7.7%
Fe
6.00 · 23.1%
Ru
2.00 · 7.7%
O
14.00 · 53.8%

Energy & Stability

Energy above hull
0.2729
eV/atom
Formation energy
-2.0613
eV/atom
Corrected total energy
-209.1070
eV
Raw total energy
-182.8770
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0018
eV
DOS at Fermi level
9.1673
Total magnetisation
25.7908
μB

Additional Information

Prototype ID

ABCD3E7_6_spg186

Decomposition

YFeO3 Ba(FeO2)2 Ru

Computed at

2024-06-24 11:35:39.474453

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: agm010980643).

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 agm010980643
data_agm010980643
_cell_length_a     6.55412
_cell_length_b     6.55412
_cell_length_c     10.47632
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       389.73391
_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 0.66667 0.33333 0.98262 1.00000
  Ba2 Ba 0.33333 0.66667 0.48262 1.00000
  Y1 Y 0.66667 0.33333 0.64404 1.00000
  Y2 Y 0.33333 0.66667 0.14404 1.00000
  Fe1 Fe 0.16664 0.83336 0.81314 1.00000
  Fe2 Fe 0.66672 0.83336 0.81314 1.00000
  Fe3 Fe 0.16664 0.33328 0.81314 1.00000
  Fe4 Fe 0.83336 0.16664 0.31314 1.00000
  Fe5 Fe 0.33328 0.16664 0.31314 1.00000
  Fe6 Fe 0.83336 0.66672 0.31314 1.00000
  Ru1 Ru 0.00000 0.00000 0.02949 1.00000
  Ru2 Ru 0.00000 0.00000 0.52949 1.00000
  O1 O 0.51284 0.48716 0.78071 1.00000
  O2 O 0.97431 0.48716 0.78071 1.00000
  O3 O 0.51284 0.02569 0.78071 1.00000
  O4 O 0.48716 0.51284 0.28071 1.00000
  O5 O 0.02569 0.51284 0.28071 1.00000
  O6 O 0.48716 0.97431 0.28071 1.00000
  O7 O 0.17126 0.82874 0.01292 1.00000
  O8 O 0.65748 0.82874 0.01292 1.00000
  O9 O 0.17126 0.34252 0.01292 1.00000
  O10 O 0.82874 0.17126 0.51292 1.00000
  O11 O 0.34252 0.17126 0.51292 1.00000
  O12 O 0.82874 0.65748 0.51292 1.00000
  O13 O 0.00000 0.00000 0.23255 1.00000
  O14 O 0.00000 0.00000 0.73255 1.00000
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