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Sr6Fe2RuO12

Alexandria ALEX

Alex-ID: agm010807989 · Space group: Fmmm (#69)

Alexandria Database API

Basic Information

Formula
Sr6Fe2RuO12
Alex-ID
agm010807989
Elements
4
Sites
21
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
295.81
ų
Cell a
10.4988
Å
Cell b
8.8394
Å
Cell c
6.9054
Å
α angle
82.66
°
β angle
56.62
°
γ angle
40.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr6Fe2RuO12
Sr
6.00 · 28.6%
Fe
2.00 · 9.5%
Ru
1.00 · 4.8%
O
12.00 · 57.1%

Energy & Stability

Energy above hull
0.0076
eV/atom
Formation energy
-2.5827
eV/atom
Corrected total energy
-150.0725
eV
Raw total energy
-136.1791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
11.0146
Total magnetisation
12.0024
μB

Additional Information

Prototype ID

AB2C6D12_56_spg69

Decomposition

Sr4FeRuO8 Sr2FeO4

Computed at

2024-04-08 01:17:37

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: agm010807989).

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 agm010807989
data_agm010807989
_cell_length_a     10.49879
_cell_length_b     8.83937
_cell_length_c     6.90540
_cell_angle_alpha  82.66098
_cell_angle_beta   56.62040
_cell_angle_gamma  40.71862
_cell_volume       295.80754
_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 0.68682 0.97468 0.02532 1.00000
  Sr2 Sr 0.35576 0.64424 0.35576 1.00000
  Sr3 Sr 0.64424 0.35576 0.64424 1.00000
  Sr4 Sr 0.02532 0.31318 0.68682 1.00000
  Sr5 Sr 0.31318 0.02532 0.97468 1.00000
  Sr6 Sr 0.97468 0.68682 0.31318 1.00000
  Fe1 Fe 0.66886 0.66886 0.33114 1.00000
  Fe2 Fe 0.33114 0.33114 0.66886 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  O1 O 0.82561 0.50466 0.49534 1.00000
  O2 O 0.15945 0.84055 0.15945 1.00000
  O3 O 0.49534 0.17439 0.82561 1.00000
  O4 O 0.17439 0.49534 0.50466 1.00000
  O5 O 0.50466 0.82561 0.17439 1.00000
  O6 O 0.84055 0.15945 0.84055 1.00000
  O7 O 0.83365 0.32963 0.16635 1.00000
  O8 O 0.16635 0.67037 0.83365 1.00000
  O9 O 0.50000 0.00000 0.50000 1.00000
  O10 O 0.00000 0.50000 0.00000 1.00000
  O11 O 0.32963 0.83365 0.67037 1.00000
  O12 O 0.67037 0.16635 0.32963 1.00000
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