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Cs4Cd

Alexandria ALEX

Alex-ID: agm008124231 · Space group: I4_1/a (#88)

Basic Information

Formula
Cs4Cd
Alex-ID
agm008124231
Elements
2
Sites
10
Space group
I4_1/a (#88)
Crystal system
tetragonal
Volume
870.68
ų
Cell a
11.8502
Å
Cell b
11.8502
Å
Cell c
11.8502
Å
α angle
133.12
°
β angle
133.12
°
γ angle
68.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs4Cd
Cs
8.00 · 80.0%
Cd
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0211
eV/atom
Formation energy
-0.0062
eV/atom
Corrected total energy
-8.7602
eV
Raw total energy
-8.7602
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
8.4407
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4_538_spg141

Decomposition

Cs2Cd Cs

Computed at

2024-03-03 09:10:40.768200

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: agm008124231).

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 agm008124231
data_agm008124231
_cell_length_a     11.85020
_cell_length_b     11.85020
_cell_length_c     11.85020
_cell_angle_alpha  133.12445
_cell_angle_beta   133.12445
_cell_angle_gamma  68.45877
_cell_volume       870.68205
_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 0.33401 0.95052 0.93939 1.00000
  Cs2 Cs 0.70052 0.26113 0.11651 1.00000
  Cs3 Cs 0.41599 0.29948 0.56061 1.00000
  Cs4 Cs 0.60538 0.66599 0.61651 1.00000
  Cs5 Cs 0.14462 0.58401 0.88349 1.00000
  Cs6 Cs 0.73887 0.85538 0.43939 1.00000
  Cs7 Cs 0.04948 0.98887 0.38349 1.00000
  Cs8 Cs 0.01113 0.39462 0.06061 1.00000
  Cd1 Cd 0.75000 0.25000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.00000 1.00000
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