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Sr8RuO6

Alexandria ALEX

Alex-ID: agm072994628 · Space group: P-1 (#2)

Basic Information

Formula
Sr8RuO6
Alex-ID
agm072994628
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
374.98
ų
Cell a
6.6791
Å
Cell b
6.9350
Å
Cell c
8.2406
Å
α angle
92.05
°
β angle
89.25
°
γ angle
100.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Sr8RuO6
Sr
8.00 · 53.3%
Ru
1.00 · 6.7%
O
6.00 · 40.0%

Energy & Stability

Energy above hull
0.3094
eV/atom
Formation energy
-2.1540
eV/atom
Corrected total energy
-84.8513
eV
Raw total energy
-80.6375
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0158
eV
DOS at Fermi level
7.3883
Total magnetisation
0.3267
μB

Additional Information

Prototype ID

AB6C8_115_spg148

Decomposition

Sr Ru SrO

Computed at

2024-10-07 00:33:58.975713

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: agm072994628).

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 agm072994628
data_agm072994628
_cell_length_a     6.67911
_cell_length_b     6.93499
_cell_length_c     8.24056
_cell_angle_alpha  92.05279
_cell_angle_beta   89.25268
_cell_angle_gamma  100.56271
_cell_volume       374.98195
_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 0.75093 0.28981 0.76013 1.00000
  Sr2 Sr 0.24907 0.71019 0.23987 1.00000
  Sr3 Sr 0.67286 0.29406 0.23296 1.00000
  Sr4 Sr 0.18665 0.20877 0.96412 1.00000
  Sr5 Sr 0.80217 0.74947 0.53934 1.00000
  Sr6 Sr 0.32714 0.70594 0.76704 1.00000
  Sr7 Sr 0.81335 0.79123 0.03588 1.00000
  Sr8 Sr 0.19783 0.25053 0.46066 1.00000
  Ru1 Ru 0.50000 0.00000 0.50000 1.00000
  O1 O 0.11380 0.38833 0.71502 1.00000
  O2 O 0.65924 0.60992 0.79477 1.00000
  O3 O 0.82039 0.14171 0.00686 1.00000
  O4 O 0.88620 0.61167 0.28498 1.00000
  O5 O 0.34076 0.39008 0.20523 1.00000
  O6 O 0.17961 0.85829 0.99314 1.00000
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