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La5Ru2N3

Alexandria ALEX

Alex-ID: agm011726257 · Space group: C2/m (#12)

Basic Information

Formula
La5Ru2N3
Alex-ID
agm011726257
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
205.48
ų
Cell a
10.4282
Å
Cell b
10.4282
Å
Cell c
5.2741
Å
α angle
85.68
°
β angle
85.68
°
γ angle
21.06
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La5Ru2N3
La
5.00 · 50.0%
Ru
2.00 · 20.0%
N
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0897
eV/atom
Formation energy
-0.9080
eV/atom
Corrected total energy
-76.1260
eV
Raw total energy
-76.1260
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0451
eV
DOS at Fermi level
6.8997
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

A2B3C5_289_spg166

Decomposition

LaRu2 La5Ru2N LaN

Computed at

2024-04-15 21:17:26

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: agm011726257).

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 agm011726257
data_agm011726257
_cell_length_a     10.42816
_cell_length_b     10.42816
_cell_length_c     5.27405
_cell_angle_alpha  85.68038
_cell_angle_beta   85.68038
_cell_angle_gamma  21.05888
_cell_volume       205.48083
_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
  La1 La 0.09179 0.09179 0.46996 1.00000
  La2 La 0.67707 0.67707 0.95516 1.00000
  La3 La 0.32293 0.32293 0.04484 1.00000
  La4 La 0.50000 0.50000 0.00000 1.00000
  La5 La 0.90821 0.90821 0.53004 1.00000
  Ru1 Ru 0.71771 0.71771 0.38251 1.00000
  Ru2 Ru 0.28229 0.28229 0.61749 1.00000
  N1 N 0.08792 0.08792 0.98516 1.00000
  N2 N 0.91208 0.91208 0.01484 1.00000
  N3 N 0.50000 0.50000 0.50000 1.00000
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