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LiNi14Ru

Alexandria ALEX

Alex-ID: agm005809389 · Space group: Amm2 (#38)

Alexandria Database API

Basic Information

Formula
LiNi14Ru
Alex-ID
agm005809389
Elements
3
Sites
16
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
177.93
ų
Cell a
5.0057
Å
Cell b
5.0057
Å
Cell c
8.1951
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi14Ru
Li
1.00 · 6.3%
Ni
14.00 · 87.5%
Ru
1.00 · 6.3%

Energy & Stability

Energy above hull
0.0539
eV/atom
Formation energy
0.0450
eV/atom
Corrected total energy
-91.4437
eV
Raw total energy
-91.4437
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.9402
Total magnetisation
9.4802
μB

Additional Information

Prototype ID

ABC14_20_spg38

Decomposition

LiNi7 Ni Ru

Computed at

2023-07-18 22:25:45.409121

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: agm005809389).

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 agm005809389
data_agm005809389
_cell_length_a     5.00569
_cell_length_b     5.00569
_cell_length_c     8.19507
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.94575
_cell_volume       177.92974
_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 0.54214 0.45786 0.50000 1.00000
  Ni1 Ni 0.20856 0.79144 0.00000 1.00000
  Ni2 Ni 0.70854 0.29146 0.00000 1.00000
  Ni3 Ni 0.03999 0.45644 0.50000 1.00000
  Ni4 Ni 0.20771 0.29157 0.00000 1.00000
  Ni5 Ni 0.54356 0.96001 0.50000 1.00000
  Ni6 Ni 0.70843 0.79229 0.00000 1.00000
  Ni7 Ni 0.37600 0.12539 0.75250 1.00000
  Ni8 Ni 0.37600 0.12539 0.24750 1.00000
  Ni9 Ni 0.87461 0.62400 0.75250 1.00000
  Ni10 Ni 0.87461 0.62400 0.24750 1.00000
  Ni11 Ni 0.37394 0.62606 0.75118 1.00000
  Ni12 Ni 0.37394 0.62606 0.24882 1.00000
  Ni13 Ni 0.87449 0.12551 0.74953 1.00000
  Ni14 Ni 0.87449 0.12551 0.25047 1.00000
  Ru1 Ru 0.04299 0.95701 0.50000 1.00000
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