Navigation

HEAS Data Platform · Materials Science Database

Li2NiAs2Ru

Alexandria ALEX

Alex-ID: agm047355672 · Space group: Ibam (#72)

Basic Information

Formula
Li2NiAs2Ru
Alex-ID
agm047355672
Elements
4
Sites
12
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
189.90
ų
Cell a
7.2210
Å
Cell b
7.2210
Å
Cell c
7.2210
Å
α angle
135.46
°
β angle
133.05
°
γ angle
66.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiAs2Ru
Li
4.00 · 33.3%
Ni
2.00 · 16.7%
As
4.00 · 33.3%
Ru
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0148
eV/atom
Formation energy
-0.5218
eV/atom
Corrected total energy
-62.6345
eV
Raw total energy
-62.6345
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
5.5827
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D2_31_spg72

Decomposition

LiNiAs LiAsRu

Computed at

2025-02-24 20:08:56

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: agm047355672).

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 agm047355672
data_agm047355672
_cell_length_a     7.22095
_cell_length_b     7.22095
_cell_length_c     7.22095
_cell_angle_alpha  135.46291
_cell_angle_beta   133.04882
_cell_angle_gamma  66.70797
_cell_volume       189.90418
_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 0.66331 0.91752 0.25421 1.00000
  Li2 Li 0.33669 0.08248 0.74579 1.00000
  Li3 Li 0.83669 0.59090 0.75421 1.00000
  Li4 Li 0.16331 0.40910 0.24579 1.00000
  Ni1 Ni 0.75000 0.00000 0.75000 1.00000
  Ni2 Ni 0.25000 0.00000 0.25000 1.00000
  As1 As 0.61548 0.36126 0.74578 1.00000
  As2 As 0.11548 0.86970 0.75422 1.00000
  As3 As 0.88452 0.13030 0.24578 1.00000
  As4 As 0.38452 0.63874 0.25422 1.00000
  Ru1 Ru 0.75000 0.50000 0.25000 1.00000
  Ru2 Ru 0.25000 0.50000 0.75000 1.00000
Get direct link