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La8RuN

Alexandria ALEX

Alex-ID: agm011729068 · Space group: C2 (#5)

Basic Information

Formula
La8RuN
Alex-ID
agm011729068
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
327.70
ų
Cell a
8.6045
Å
Cell b
8.6045
Å
Cell c
6.8212
Å
α angle
75.12
°
β angle
75.12
°
γ angle
127.30
°

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
0.0565
eV/atom
Formation energy
-0.3621
eV/atom
Corrected total energy
-60.2691
eV
Raw total energy
-60.2691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.2420
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC8_177_spg82

Decomposition

La4Ru La4N3 La

Computed at

2024-04-16 07:34:53

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: agm011729068).

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 agm011729068
data_agm011729068
_cell_length_a     8.60448
_cell_length_b     8.60448
_cell_length_c     6.82125
_cell_angle_alpha  75.12086
_cell_angle_beta   75.12086
_cell_angle_gamma  127.29738
_cell_volume       327.69893
_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 0.97964 0.53515 0.00503 1.00000
  La2 La 0.22832 0.31035 0.96129 1.00000
  La3 La 0.81823 0.66207 0.49515 1.00000
  La4 La 0.57241 0.88755 0.49190 1.00000
  La5 La 0.68965 0.77168 0.03871 1.00000
  La6 La 0.33793 0.18177 0.50485 1.00000
  La7 La 0.46485 0.02036 0.99497 1.00000
  La8 La 0.11245 0.42759 0.50810 1.00000
  Ru1 Ru 0.60056 0.39944 0.00000 1.00000
  N1 N 0.46497 0.53503 0.50000 1.00000
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