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La8RuN

Alexandria ALEX

Alex-ID: agm011728643 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
La8RuN
Alex-ID
agm011728643
Elements
3
Sites
10
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
327.28
ų
Cell a
6.7830
Å
Cell b
6.7830
Å
Cell c
7.5329
Å
α angle
90.00
°
β angle
90.00
°
γ angle
109.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
La8RuN
La
8.00 · 80.0%
Ru
1.00 · 10.0%
N
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0978
eV/atom
Formation energy
-0.3208
eV/atom
Corrected total energy
-59.8556
eV
Raw total energy
-59.8556
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
15.8366
Total magnetisation
-0.0091
μB

Additional Information

Prototype ID

ABC8_200_spg8

Decomposition

La4Ru La4N3 La

Computed at

2024-04-16 06:15:24

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: agm011728643).

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 agm011728643
data_agm011728643
_cell_length_a     6.78300
_cell_length_b     6.78300
_cell_length_c     7.53288
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  109.21326
_cell_volume       327.27604
_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 0.73351 0.26649 0.50000 1.00000
  La2 La 0.26649 0.73351 0.50000 1.00000
  La3 La 0.24017 0.75983 0.00000 1.00000
  La4 La 0.75983 0.24017 0.00000 1.00000
  La5 La 0.77704 0.77704 0.23957 1.00000
  La6 La 0.77704 0.77704 0.76043 1.00000
  La7 La 0.22296 0.22296 0.76043 1.00000
  La8 La 0.22296 0.22296 0.23957 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
  N1 N 0.00000 0.00000 0.00000 1.00000
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