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La3Ru5N2

Alexandria ALEX

Alex-ID: agm011727770 · Space group: P2_1 (#4)

Alexandria Database API

Basic Information

Formula
La3Ru5N2
Alex-ID
agm011727770
Elements
3
Sites
20
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
360.73
ų
Cell a
5.1266
Å
Cell b
8.6814
Å
Cell c
8.9270
Å
α angle
65.22
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La3Ru5N2
La
6.00 · 30.0%
Ru
10.00 · 50.0%
N
4.00 · 20.0%

Energy & Stability

Energy above hull
0.2448
eV/atom
Formation energy
-0.4064
eV/atom
Corrected total energy
-162.2602
eV
Raw total energy
-162.2602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0344
eV
DOS at Fermi level
17.6306
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_751_spg4

Decomposition

LaRu2 Ru LaN

Computed at

2024-04-15 20:13:43

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: agm011727770).

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 agm011727770
data_agm011727770
_cell_length_a     5.12663
_cell_length_b     8.68137
_cell_length_c     8.92704
_cell_angle_alpha  65.22024
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       360.72647
_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 0.33300 0.90130 0.38949 1.00000
  La2 La 0.27487 0.33263 0.28564 1.00000
  La3 La 0.36381 0.36054 0.65416 1.00000
  La4 La 0.83300 0.09870 0.61051 1.00000
  La5 La 0.86381 0.63946 0.34584 1.00000
  La6 La 0.77487 0.66737 0.71436 1.00000
  Ru1 Ru 0.41685 0.25378 0.01290 1.00000
  Ru2 Ru 0.31142 0.90781 0.78933 1.00000
  Ru3 Ru 0.13010 0.00032 0.02563 1.00000
  Ru4 Ru 0.91685 0.74622 0.98710 1.00000
  Ru5 Ru 0.92812 0.29747 0.89479 1.00000
  Ru6 Ru 0.63010 0.99968 0.97437 1.00000
  Ru7 Ru 0.81142 0.09219 0.21067 1.00000
  Ru8 Ru 0.75506 0.44262 0.07919 1.00000
  Ru9 Ru 0.42812 0.70253 0.10521 1.00000
  Ru10 Ru 0.25506 0.55738 0.92081 1.00000
  N1 N 0.83235 0.90054 0.43489 1.00000
  N2 N 0.85520 0.40926 0.64256 1.00000
  N3 N 0.33235 0.09946 0.56511 1.00000
  N4 N 0.35520 0.59074 0.35744 1.00000
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