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Cs2LiCd

Alexandria ALEX

Alex-ID: agm005489576 · Space group: I-42d (#122)

Basic Information

Formula
Cs2LiCd
Alex-ID
agm005489576
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
465.35
ų
Cell a
8.6064
Å
Cell b
8.6064
Å
Cell c
8.6064
Å
α angle
102.57
°
β angle
102.57
°
γ angle
124.38
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2LiCd
Cs
4.00 · 50.0%
Li
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.3334
eV/atom
Formation energy
0.2101
eV/atom
Corrected total energy
-7.4197
eV
Raw total energy
-7.4197
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.3889
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

LiCd Cs

Computed at

2023-03-19 00:53:04.903747

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: agm005489576).

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 agm005489576
data_agm005489576
_cell_length_a     8.60642
_cell_length_b     8.60642
_cell_length_c     8.60642
_cell_angle_alpha  102.57172
_cell_angle_beta   102.57172
_cell_angle_gamma  124.37987
_cell_volume       465.35320
_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 0.88866 0.37500 0.01366 1.00000
  Cs2 Cs 0.36134 0.87500 0.98634 1.00000
  Cs3 Cs 0.12500 0.11134 0.48634 1.00000
  Cs4 Cs 0.62500 0.63866 0.51366 1.00000
  Li1 Li 0.50000 0.50000 0.00000 1.00000
  Li2 Li 0.75000 0.25000 0.50000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.25000 0.75000 0.50000 1.00000
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