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CsLiIn11

Alexandria ALEX

Alex-ID: agm005703595 · Space group: C2/m (#12)

Basic Information

Formula
CsLiIn11
Alex-ID
agm005703595
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
369.59
ų
Cell a
6.2625
Å
Cell b
8.1566
Å
Cell c
8.2631
Å
α angle
82.96
°
β angle
67.73
°
γ angle
71.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsLiIn11
Cs
1.00 · 7.7%
Li
1.00 · 7.7%
In
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.0337
eV/atom
Corrected total energy
-33.6745
eV
Raw total energy
-33.6745
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.0326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC11_5_spg12

Decomposition

LiIn In CsIn3

Computed at

2023-06-29 15:09:24.676021

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: agm005703595).

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 agm005703595
data_agm005703595
_cell_length_a     6.26245
_cell_length_b     8.15664
_cell_length_c     8.26309
_cell_angle_alpha  82.95713
_cell_angle_beta   67.73188
_cell_angle_gamma  71.12138
_cell_volume       369.59255
_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 0.00000 0.00000 0.00000 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  In1 In 0.28981 0.22244 0.21550 1.00000
  In2 In 0.71019 0.77756 0.78450 1.00000
  In3 In 0.49469 0.77756 0.21550 1.00000
  In4 In 0.50531 0.22244 0.78450 1.00000
  In5 In 0.37136 0.63449 0.65002 1.00000
  In6 In 0.62864 0.36551 0.34998 1.00000
  In7 In 0.97862 0.36551 0.65002 1.00000
  In8 In 0.02138 0.63449 0.34998 1.00000
  In9 In 0.00000 0.50000 0.00000 1.00000
  In10 In 0.50000 0.00000 0.50000 1.00000
  In11 In 0.00000 0.00000 0.50000 1.00000
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