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Na2RuI

Alexandria ALEX

Alex-ID: agm002864458 · Space group: I4_1/amd (#141)

Basic Information

Formula
Na2RuI
Alex-ID
agm002864458
Elements
3
Sites
8
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
318.53
ų
Cell a
11.3597
Å
Cell b
11.3597
Å
Cell c
8.4032
Å
α angle
47.48
°
β angle
47.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na2RuI
I
2.00 · 25.0%
Ru
2.00 · 25.0%
Na
4.00 · 50.0%

Energy & Stability

Energy above hull
1.0270
eV/atom
Formation energy
0.3976
eV/atom
Corrected total energy
-23.7475
eV
Raw total energy
-23.7475
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1484
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Na Ru NaI

Computed at

2016-12-31 17:28:35

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: agm002864458).

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 agm002864458
data_agm002864458
_cell_length_a     11.35966
_cell_length_b     11.35966
_cell_length_c     8.40321
_cell_angle_alpha  47.47504
_cell_angle_beta   47.47504
_cell_angle_gamma  90.00000
_cell_volume       318.52985
_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
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.75000 0.25000 0.50000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  Ru2 Ru 0.25000 0.75000 0.50000 1.00000
  Na1 Na 0.37875 0.12500 0.25000 1.00000
  Na2 Na 0.37125 0.62500 0.25000 1.00000
  Na3 Na 0.37500 0.62125 0.75000 1.00000
  Na4 Na 0.87500 0.62875 0.75000 1.00000
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