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LiNiRu

Alexandria ALEX

Alex-ID: agm004001007 · Space group: Imm2 (#44)

Basic Information

Formula
LiNiRu
Alex-ID
agm004001007
Elements
3
Sites
3
Space group
Imm2 (#44)
Crystal system
orthorhombic
Volume
36.64
ų
Cell a
4.4484
Å
Cell b
4.4484
Å
Cell c
4.4484
Å
α angle
147.21
°
β angle
129.08
°
γ angle
61.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiRu
Li
1.00 · 33.3%
Ni
1.00 · 33.3%
Ru
1.00 · 33.3%

Energy & Stability

Energy above hull
0.2318
eV/atom
Formation energy
0.1942
eV/atom
Corrected total energy
-16.3908
eV
Raw total energy
-16.3908
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3718
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

ABC_7264_spg44

Decomposition

LiNi Ru

Computed at

2023-03-06 14:58:29.268739

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: agm004001007).

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 agm004001007
data_agm004001007
_cell_length_a     4.44839
_cell_length_b     4.44839
_cell_length_c     4.44839
_cell_angle_alpha  147.21421
_cell_angle_beta   129.07810
_cell_angle_gamma  61.89560
_cell_volume       36.63768
_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
  Li1 Li 0.99731 0.99731 0.00000 1.00000
  Ni1 Ni 0.33125 0.33125 0.00000 1.00000
  Ru1 Ru 0.67144 0.67144 1.00000 1.00000
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