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Sr3Fe2RuO9

Alexandria ALEX

Alex-ID: agm005222632 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
Sr3Fe2RuO9
Alex-ID
agm005222632
Elements
4
Sites
15
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
187.09
ų
Cell a
3.9297
Å
Cell b
3.9297
Å
Cell c
12.1157
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr3Fe2RuO9
Sr
3.00 · 20.0%
Fe
2.00 · 13.3%
Ru
1.00 · 6.7%
O
9.00 · 60.0%

Energy & Stability

Energy above hull
0.0304
eV/atom
Formation energy
-2.3120
eV/atom
Corrected total energy
-110.5729
eV
Raw total energy
-98.7863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
4.8385
Total magnetisation
11.5339
μB

Additional Information

Prototype ID

AB2C3D9_45_spg123

Decomposition

Sr2FeRuO6 Sr4Fe3RuO12

Computed at

2023-05-06 23:58:04.926885

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: agm005222632).

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 agm005222632
data_agm005222632
_cell_length_a     3.92966
_cell_length_b     3.92966
_cell_length_c     12.11569
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.09367
_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
  Sr1 Sr 0.00000 0.00000 0.81682 1.00000
  Sr2 Sr 0.00000 0.00000 0.18318 1.00000
  Sr3 Sr 0.00000 0.00000 0.50000 1.00000
  Fe1 Fe 0.50000 0.50000 0.33878 1.00000
  Fe2 Fe 0.50000 0.50000 0.66122 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.00000 0.50000 0.32861 1.00000
  O3 O 0.00000 0.50000 0.67139 1.00000
  O4 O 0.50000 0.50000 0.84054 1.00000
  O5 O 0.50000 0.50000 0.15946 1.00000
  O6 O 0.50000 0.50000 0.50000 1.00000
  O7 O 0.50000 0.00000 0.00000 1.00000
  O8 O 0.50000 0.00000 0.32861 1.00000
  O9 O 0.50000 0.00000 0.67139 1.00000
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