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LiIr2

Alexandria ALEX

Alex-ID: agm005462394 · Space group: I4/mcm (#140)

Basic Information

Formula
LiIr2
Alex-ID
agm005462394
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
78.41
ų
Cell a
4.8349
Å
Cell b
4.8349
Å
Cell c
4.8349
Å
α angle
100.26
°
β angle
100.26
°
γ angle
130.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIr2
Li
2.00 · 33.3%
Ir
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3061
eV/atom
Formation energy
0.1075
eV/atom
Corrected total energy
-38.6268
eV
Raw total energy
-38.6268
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.1450
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_380_spg140

Decomposition

LiIr3 LiIr

Computed at

2023-03-21 10:17:29.041148

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: agm005462394).

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 agm005462394
data_agm005462394
_cell_length_a     4.83495
_cell_length_b     4.83495
_cell_length_c     4.83495
_cell_angle_alpha  100.26102
_cell_angle_beta   100.26102
_cell_angle_gamma  130.07084
_cell_volume       78.41135
_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 0.25000 0.25000 0.00000 1.00000
  Li2 Li 0.75000 0.75000 0.00000 1.00000
  Ir1 Ir 0.64612 0.85388 0.50000 1.00000
  Ir2 Ir 0.35388 0.14612 0.50000 1.00000
  Ir3 Ir 0.85388 0.35388 0.20776 1.00000
  Ir4 Ir 0.14612 0.64612 0.79224 1.00000
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