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Li3IrCl8

Alexandria ALEX

Alex-ID: agm005997282 · Space group: C222 (#21)

Basic Information

Formula
Li3IrCl8
Alex-ID
agm005997282
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
281.98
ų
Cell a
6.3356
Å
Cell b
6.3356
Å
Cell c
7.3912
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3IrCl8
Li
3.00 · 25.0%
Ir
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0464
eV/atom
Formation energy
-1.4229
eV/atom
Corrected total energy
-41.7081
eV
Raw total energy
-41.7081
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0161
eV
DOS at Fermi level
8.1437
Total magnetisation
2.0850
μB

Additional Information

Prototype ID

AB3C8_54_spg21

Decomposition

Li2IrCl6 LiCl5 LiCl

Computed at

2023-09-08 08:15:12.420484

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: agm005997282).

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 agm005997282
data_agm005997282
_cell_length_a     6.33556
_cell_length_b     6.33556
_cell_length_c     7.39120
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.10746
_cell_volume       281.98486
_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 0.00000 0.50000 0.19890 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.80110 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72498 0.27502 0.50000 1.00000
  Cl2 Cl 0.73758 0.26242 0.00000 1.00000
  Cl3 Cl 0.71916 0.72747 0.72272 1.00000
  Cl4 Cl 0.72747 0.71916 0.27728 1.00000
  Cl5 Cl 0.27253 0.28084 0.27728 1.00000
  Cl6 Cl 0.28084 0.27253 0.72272 1.00000
  Cl7 Cl 0.26242 0.73758 0.00000 1.00000
  Cl8 Cl 0.27502 0.72498 0.50000 1.00000
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