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LiIrCl4

Alexandria ALEX

Alex-ID: agm003281102 · Space group: C2/m (#12)

Basic Information

Formula
LiIrCl4
Alex-ID
agm003281102
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
142.46
ų
Cell a
3.5811
Å
Cell b
6.4104
Å
Cell c
6.4871
Å
α angle
95.33
°
β angle
106.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiIrCl4
Ir
1.00 · 16.7%
Li
1.00 · 16.7%
Cl
4.00 · 66.7%

Energy & Stability

Energy above hull
0.0312
eV/atom
Formation energy
-1.2997
eV/atom
Corrected total energy
-23.5882
eV
Raw total energy
-23.5882
eV

Electronic Structure

Indirect band gap
1.3410
eV
Direct band gap
1.5949
eV
DOS at Fermi level
-0.0004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_153_spg12

Decomposition

IrCl3 LiCl

Computed at

2022-01-13 19:34:34

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: agm003281102).

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 agm003281102
data_agm003281102
_cell_length_a     3.58112
_cell_length_b     6.41036
_cell_length_c     6.48707
_cell_angle_alpha  95.32976
_cell_angle_beta   106.02280
_cell_angle_gamma  90.00000
_cell_volume       142.46370
_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
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Cl1 Cl 0.89676 0.66826 0.79352 1.00000
  Cl2 Cl 0.10324 0.33174 0.20648 1.00000
  Cl3 Cl 0.39428 0.11221 0.78856 1.00000
  Cl4 Cl 0.60572 0.88779 0.21144 1.00000
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