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Li2Ni2Ir

Alexandria ALEX

Alex-ID: agm002928982 · Space group: I4/mmm (#139)

Basic Information

Formula
Li2Ni2Ir
Alex-ID
agm002928982
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
63.33
ų
Cell a
3.2100
Å
Cell b
3.2100
Å
Cell c
6.5517
Å
α angle
75.82
°
β angle
75.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni2Ir
Ni
2.00 · 40.0%
Ir
1.00 · 20.0%
Li
2.00 · 40.0%

Energy & Stability

Energy above hull
0.4832
eV/atom
Formation energy
0.3442
eV/atom
Corrected total energy
-22.5352
eV
Raw total energy
-22.5352
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7331
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_106_spg139

Decomposition

Li2NiIr Ni

Computed at

2016-12-07 23:37:40

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: agm002928982).

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 agm002928982
data_agm002928982
_cell_length_a     3.21000
_cell_length_b     3.21000
_cell_length_c     6.55168
_cell_angle_alpha  75.81965
_cell_angle_beta   75.81965
_cell_angle_gamma  90.00000
_cell_volume       63.32816
_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 0.40500 0.40500 0.19000 1.00000
  Ni2 Ni 0.59500 0.59500 0.81000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.25000 0.75000 0.50000 1.00000
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