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Cs6Li2I

Alexandria ALEX

Alex-ID: agm097446534 · Space group: P4/mmm (#123)

Basic Information

Formula
Cs6Li2I
Alex-ID
agm097446534
Elements
3
Sites
9
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
770.97
ų
Cell a
7.4080
Å
Cell b
7.4109
Å
Cell c
14.0429
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6Li2I
Cs
6.00 · 66.7%
Li
2.00 · 22.2%
I
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1648
eV/atom
Formation energy
-0.1796
eV/atom
Corrected total energy
-12.1331
eV
Raw total energy
-12.1331
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.5690
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB2C6_4347_spg65

Decomposition

Cs Li CsI

Computed at

2025-04-07 00:43:19

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: agm097446534).

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 agm097446534
data_agm097446534
_cell_length_a     7.40803
_cell_length_b     7.41095
_cell_length_c     14.04294
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       770.96504
_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 0.50000 0.50000 0.73266 1.00000
  Cs2 Cs 0.50000 0.50000 0.26734 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.00000 0.50000 0.50000 1.00000
  Cs5 Cs 0.50000 0.00000 0.00000 1.00000
  Cs6 Cs 0.50000 0.00000 0.50000 1.00000
  Li1 Li 0.00000 0.00000 0.74495 1.00000
  Li2 Li 0.00000 0.00000 0.25505 1.00000
  I1 I 0.50000 0.50000 0.00000 1.00000
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