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Cs2LiIr

Alexandria ALEX

Alex-ID: agm005490894 · Space group: Fd-3m (#227)

Basic Information

Formula
Cs2LiIr
Alex-ID
agm005490894
Elements
3
Sites
8
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
552.89
ų
Cell a
9.2126
Å
Cell b
9.2126
Å
Cell c
9.2126
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiIr
Cs
4.00 · 50.0%
Li
2.00 · 25.0%
Ir
2.00 · 25.0%

Energy & Stability

Energy above hull
1.2409
eV/atom
Formation energy
1.1158
eV/atom
Corrected total energy
-16.0493
eV
Raw total energy
-16.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0102
eV
DOS at Fermi level
8.3570
Total magnetisation
0.0020
μB

Additional Information

Prototype ID

ABC2_49_spg227

Decomposition

Cs LiIr

Computed at

2023-03-19 00:52:58.926951

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: agm005490894).

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 agm005490894
data_agm005490894
_cell_length_a     9.21265
_cell_length_b     9.21265
_cell_length_c     9.21265
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       552.88955
_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
  Cs1 Cs 0.12500 0.62500 0.62500 1.00000
  Cs2 Cs 0.62500 0.12500 0.62500 1.00000
  Cs3 Cs 0.62500 0.62500 0.12500 1.00000
  Cs4 Cs 0.62500 0.62500 0.62500 1.00000
  Li1 Li 0.25000 0.25000 0.25000 1.00000
  Li2 Li 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.75000 0.75000 0.75000 1.00000
  Ir2 Ir 0.50000 0.50000 0.50000 1.00000
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