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NaSr3RuO6

Alexandria ALEX

Alex-ID: agm003229098 · Space group: R-3c (#167)

Alexandria Database API

Basic Information

Formula
NaSr3RuO6
Alex-ID
agm003229098
Elements
4
Sites
22
Space group
R-3c (#167)
Crystal system
trigonal
Volume
318.43
ų
Cell a
6.8294
Å
Cell b
6.8294
Å
Cell c
6.8294
Å
α angle
90.81
°
β angle
90.81
°
γ angle
90.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaSr3RuO6
Na
2.00 · 9.1%
Sr
6.00 · 27.3%
Ru
2.00 · 9.1%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.5395
eV/atom
Corrected total energy
-146.6951
eV
Raw total energy
-138.2676
eV

Electronic Structure

Indirect band gap
0.5376
eV
Direct band gap
0.5376
eV
DOS at Fermi level
-0.4493
Total magnetisation
6.0003
μB

Additional Information

Prototype ID

ABC3D6_0_spg2

Decomposition

NaSr3RuO6

Computed at

2021-12-10 05:20:34.992885

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: agm003229098).

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 agm003229098
data_agm003229098
_cell_length_a     6.82937
_cell_length_b     6.82937
_cell_length_c     6.82937
_cell_angle_alpha  90.81403
_cell_angle_beta   90.81403
_cell_angle_gamma  90.81403
_cell_volume       318.42639
_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
  Na1 Na 0.25000 0.25000 0.25000 1.00000
  Na2 Na 0.75000 0.75000 0.75000 1.00000
  Sr1 Sr 0.75000 0.39200 0.10800 1.00000
  Sr2 Sr 0.10800 0.75000 0.39200 1.00000
  Sr3 Sr 0.39200 0.10800 0.75000 1.00000
  Sr4 Sr 0.25000 0.60800 0.89200 1.00000
  Sr5 Sr 0.89200 0.25000 0.60800 1.00000
  Sr6 Sr 0.60800 0.89200 0.25000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.50000 0.50000 0.50000 1.00000
  O1 O 0.44463 0.77839 0.57547 1.00000
  O2 O 0.57547 0.44463 0.77839 1.00000
  O3 O 0.77839 0.57547 0.44463 1.00000
  O4 O 0.05537 0.92453 0.72161 1.00000
  O5 O 0.72161 0.05537 0.92453 1.00000
  O6 O 0.92453 0.72161 0.05537 1.00000
  O7 O 0.55537 0.22161 0.42453 1.00000
  O8 O 0.42453 0.55537 0.22161 1.00000
  O9 O 0.22161 0.42453 0.55537 1.00000
  O10 O 0.94463 0.07547 0.27839 1.00000
  O11 O 0.07547 0.27839 0.94463 1.00000
  O12 O 0.27839 0.94463 0.07547 1.00000
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