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Li2RuN

Alexandria ALEX

Alex-ID: agm002844682 · Space group: I-42d (#122)

Basic Information

Formula
Li2RuN
Alex-ID
agm002844682
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
101.00
ų
Cell a
7.3021
Å
Cell b
7.3021
Å
Cell c
5.4998
Å
α angle
48.41
°
β angle
48.41
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2RuN
Ru
2.00 · 25.0%
Li
4.00 · 50.0%
N
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2738
eV/atom
Formation energy
-0.1101
eV/atom
Corrected total energy
-42.9925
eV
Raw total energy
-42.9925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2168
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_317_spg122

Decomposition

Li6RuN4 Li3N Ru

Computed at

2017-01-05 10:34:37

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: agm002844682).

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 agm002844682
data_agm002844682
_cell_length_a     7.30214
_cell_length_b     7.30214
_cell_length_c     5.49984
_cell_angle_alpha  48.40582
_cell_angle_beta   48.40582
_cell_angle_gamma  90.00000
_cell_volume       100.99574
_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
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.24647 0.12500 0.25000 1.00000
  Li2 Li 0.50353 0.62500 0.25000 1.00000
  Li3 Li 0.37500 0.75353 0.75000 1.00000
  Li4 Li 0.87500 0.49647 0.75000 1.00000
  N1 N 0.50000 0.50000 0.00000 1.00000
  N2 N 0.25000 0.75000 0.50000 1.00000
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