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Cs18Cd

Alexandria ALEX

Alex-ID: agm067317852 · Space group: R-3m (#166)

Basic Information

Formula
Cs18Cd
Alex-ID
agm067317852
Elements
2
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
2,097.00
ų
Cell a
13.0354
Å
Cell b
13.0354
Å
Cell c
13.0568
Å
α angle
78.36
°
β angle
101.64
°
γ angle
101.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs18Cd
Cs
18.00 · 94.7%
Cd
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0120
eV/atom
Formation energy
0.0048
eV/atom
Corrected total energy
-16.2481
eV
Raw total energy
-16.2481
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0035
eV
DOS at Fermi level
22.7058
Total magnetisation
-0.0003
μB

Additional Information

Prototype ID

AB18_2_spg166

Decomposition

Cs2Cd Cs

Computed at

2024-12-26 04:00:55

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: agm067317852).

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 agm067317852
data_agm067317852
_cell_length_a     13.03538
_cell_length_b     13.03538
_cell_length_c     13.05679
_cell_angle_alpha  78.35951
_cell_angle_beta   101.64049
_cell_angle_gamma  101.80759
_cell_volume       2097.00331
_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 0.19696 0.13962 0.30335 1.00000
  Cs2 Cs 0.80336 0.19664 0.36001 1.00000
  Cs3 Cs 0.13962 0.19696 0.69665 1.00000
  Cs4 Cs 0.80304 0.86038 0.69665 1.00000
  Cs5 Cs 0.19664 0.80336 0.63999 1.00000
  Cs6 Cs 0.86038 0.80304 0.30335 1.00000
  Cs7 Cs 0.52738 0.80514 0.97301 1.00000
  Cs8 Cs 0.52748 0.47252 0.30558 1.00000
  Cs9 Cs 0.19486 0.47262 0.97301 1.00000
  Cs10 Cs 0.47262 0.19486 0.02699 1.00000
  Cs11 Cs 0.47252 0.52748 0.69442 1.00000
  Cs12 Cs 0.80514 0.52738 0.02699 1.00000
  Cs13 Cs 0.13808 0.86192 0.02474 1.00000
  Cs14 Cs 0.86164 0.47437 0.63856 1.00000
  Cs15 Cs 0.52563 0.13836 0.63856 1.00000
  Cs16 Cs 0.86192 0.13808 0.97526 1.00000
  Cs17 Cs 0.13836 0.52563 0.36144 1.00000
  Cs18 Cs 0.47437 0.86164 0.36144 1.00000
  Cd1 Cd 0.00000 0.00000 0.50000 1.00000
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