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LiNiIr

Alexandria ALEX

Alex-ID: agm005648518 · Space group: Pnma (#62)

Basic Information

Formula
LiNiIr
Alex-ID
agm005648518
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
152.34
ų
Cell a
2.6187
Å
Cell b
5.1785
Å
Cell c
11.2336
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiIr
Li
4.00 · 33.3%
Ni
4.00 · 33.3%
Ir
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0352
eV/atom
Formation energy
-0.1316
eV/atom
Corrected total energy
-67.8145
eV
Raw total energy
-67.8145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0065
eV
DOS at Fermi level
12.9375
Total magnetisation
0.0013
μB

Additional Information

Prototype ID

ABC_559_spg62

Decomposition

Ni LiIr

Computed at

2023-06-17 19:00:43.816816

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: agm005648518).

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 agm005648518
data_agm005648518
_cell_length_a     2.61866
_cell_length_b     5.17849
_cell_length_c     11.23363
_cell_angle_alpha  89.99998
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00366
_cell_volume       152.33621
_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 0.75001 0.60733 0.59113 1.00000
  Li2 Li 0.24999 0.89267 0.09113 1.00000
  Li3 Li 0.24999 0.39267 0.40887 1.00000
  Li4 Li 0.75001 0.10733 0.90887 1.00000
  Ni1 Ni 0.74997 0.63709 0.25146 1.00000
  Ni2 Ni 0.25003 0.86291 0.75146 1.00000
  Ni3 Ni 0.25003 0.36291 0.74854 1.00000
  Ni4 Ni 0.74997 0.13709 0.24854 1.00000
  Ir1 Ir 0.75002 0.09932 0.59054 1.00000
  Ir2 Ir 0.24998 0.40068 0.09054 1.00000
  Ir3 Ir 0.24998 0.90068 0.40946 1.00000
  Ir4 Ir 0.75002 0.59932 0.90946 1.00000
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