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NaY6RuI12

Alexandria ALEX

Alex-ID: agm022299294 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
NaY6RuI12
Alex-ID
agm022299294
Elements
4
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
786.58
ų
Cell a
9.7918
Å
Cell b
9.7918
Å
Cell c
9.7918
Å
α angle
106.78
°
β angle
106.78
°
γ angle
106.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaY6RuI12
Na
1.00 · 5.0%
Y
6.00 · 30.0%
Ru
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-1.2416
eV/atom
Corrected total energy
-92.8035
eV
Raw total energy
-92.8035
eV

Electronic Structure

Indirect band gap
0.3631
eV
Direct band gap
0.3958
eV
DOS at Fermi level
1.2195
Total magnetisation
3.0678
μB

Additional Information

Prototype ID

ABC6D12_1_spg148

Decomposition

NaY6RuI12

Computed at

2024-11-03 19:46:58.084177

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: agm022299294).

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 agm022299294
data_agm022299294
_cell_length_a     9.79184
_cell_length_b     9.79184
_cell_length_c     9.79184
_cell_angle_alpha  106.77738
_cell_angle_beta   106.77738
_cell_angle_gamma  106.77738
_cell_volume       786.57652
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.47151 0.40023 0.19791 1.00000
  Y2 Y 0.59977 0.80209 0.52849 1.00000
  Y3 Y 0.19791 0.47151 0.40023 1.00000
  Y4 Y 0.40023 0.19791 0.47151 1.00000
  Y5 Y 0.52849 0.59977 0.80209 1.00000
  Y6 Y 0.80209 0.52849 0.59977 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  I1 I 0.12851 0.35917 0.04985 1.00000
  I2 I 0.95015 0.87149 0.64083 1.00000
  I3 I 0.72374 0.18204 0.57670 1.00000
  I4 I 0.64083 0.95015 0.87149 1.00000
  I5 I 0.04985 0.12851 0.35917 1.00000
  I6 I 0.18204 0.57670 0.72374 1.00000
  I7 I 0.87149 0.64083 0.95015 1.00000
  I8 I 0.27626 0.81796 0.42330 1.00000
  I9 I 0.35917 0.04985 0.12851 1.00000
  I10 I 0.42330 0.27626 0.81796 1.00000
  I11 I 0.81796 0.42330 0.27626 1.00000
  I12 I 0.57670 0.72374 0.18204 1.00000
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