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Cs2AlCd

Alexandria ALEX

Alex-ID: agm005491815 · Space group: I-42d (#122)

Basic Information

Formula
Cs2AlCd
Alex-ID
agm005491815
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
412.12
ų
Cell a
8.2822
Å
Cell b
8.2822
Å
Cell c
8.2822
Å
α angle
102.22
°
β angle
102.22
°
γ angle
125.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2AlCd
Cs
4.00 · 50.0%
Al
2.00 · 25.0%
Cd
2.00 · 25.0%

Energy & Stability

Energy above hull
0.4968
eV/atom
Formation energy
0.4627
eV/atom
Corrected total energy
-9.0625
eV
Raw total energy
-9.0625
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
7.8683
Total magnetisation
0.0031
μB

Additional Information

Prototype ID

ABC2_185_spg122

Decomposition

Cs2Cd Al

Computed at

2023-03-18 08:07:55.016880

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: agm005491815).

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 agm005491815
data_agm005491815
_cell_length_a     8.28222
_cell_length_b     8.28222
_cell_length_c     8.28222
_cell_angle_alpha  102.22262
_cell_angle_beta   102.22262
_cell_angle_gamma  125.21026
_cell_volume       412.12307
_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 0.87459 0.37500 0.99959 1.00000
  Cs2 Cs 0.37541 0.87500 0.00041 1.00000
  Cs3 Cs 0.12500 0.12541 0.50041 1.00000
  Cs4 Cs 0.62500 0.62459 0.49959 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Al2 Al 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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