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LiIr2

Alexandria ALEX

Alex-ID: agm005541968 · Space group: Cmcm (#63)

Basic Information

Formula
LiIr2
Alex-ID
agm005541968
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
81.20
ų
Cell a
4.4349
Å
Cell b
4.7316
Å
Cell c
4.5356
Å
α angle
121.44
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.1447
eV/atom
Formation energy
-0.0539
eV/atom
Corrected total energy
-39.5950
eV
Raw total energy
-39.5950
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0434
eV
DOS at Fermi level
4.6036
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_84_spg63

Decomposition

LiIr3 LiIr

Computed at

2023-05-28 12:05:21.894898

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: agm005541968).

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 agm005541968
data_agm005541968
_cell_length_a     4.43494
_cell_length_b     4.73160
_cell_length_c     4.53558
_cell_angle_alpha  121.44060
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       81.20272
_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 0.10342 0.66157 0.49999 1.00000
  Li2 Li 0.60342 0.33843 0.50001 1.00000
  Ir1 Ir 0.60342 0.66536 0.16425 1.00000
  Ir2 Ir 0.10342 0.33464 0.83575 1.00000
  Ir3 Ir 0.60342 0.00110 0.83575 1.00000
  Ir4 Ir 0.10342 0.99890 0.16425 1.00000
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