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LaNiRu

Alexandria ALEX

Alex-ID: agm003201162 · Space group: Imma (#74)

Basic Information

Formula
LaNiRu
Alex-ID
agm003201162
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
107.47
ų
Cell a
5.3916
Å
Cell b
5.3897
Å
Cell c
5.3934
Å
α angle
93.13
°
β angle
122.85
°
γ angle
59.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaNiRu
Ni
2.00 · 33.3%
La
2.00 · 33.3%
Ru
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0547
eV/atom
Formation energy
-0.2724
eV/atom
Corrected total energy
-41.6087
eV
Raw total energy
-41.6087
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
4.8467
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

La3Ni4 Ru LaRu2

Computed at

2021-12-03 04:06:30.114339

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: agm003201162).

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 agm003201162
data_agm003201162
_cell_length_a     5.39164
_cell_length_b     5.38965
_cell_length_c     5.39345
_cell_angle_alpha  93.13389
_cell_angle_beta   122.85048
_cell_angle_gamma  59.14925
_cell_volume       107.47149
_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
  Ni1 Ni 0.51438 0.35783 0.03467 1.00000
  Ni2 Ni 0.01436 0.85784 0.03469 1.00000
  La1 La 0.76456 0.72901 0.41376 1.00000
  La2 La 0.26429 0.98664 0.65547 1.00000
  Ru1 Ru 0.01441 0.35782 0.03461 1.00000
  Ru2 Ru 0.51444 0.35782 0.53464 1.00000
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