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Cs2Cd3

Alexandria ALEX

Alex-ID: agm014257131 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Cs2Cd3
Alex-ID
agm014257131
Elements
2
Sites
5
Space group
R-3m (#166)
Crystal system
trigonal
Volume
259.18
ų
Cell a
11.8473
Å
Cell b
11.8473
Å
Cell c
11.8473
Å
α angle
24.89
°
β angle
24.89
°
γ angle
24.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2Cd3
Cs
2.00 · 40.0%
Cd
3.00 · 60.0%

Energy & Stability

Energy above hull
0.0051
eV/atom
Formation energy
-0.0616
eV/atom
Corrected total energy
-4.7914
eV
Raw total energy
-4.7914
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0893
eV
DOS at Fermi level
3.3284
Total magnetisation
0.0968
μB

Additional Information

Prototype ID

A2B3_693_spg166

Decomposition

Cs3Cd2 Cs3Cd8

Computed at

2024-12-08 05:19:57

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: agm014257131).

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 agm014257131
data_agm014257131
_cell_length_a     11.84729
_cell_length_b     11.84729
_cell_length_c     11.84729
_cell_angle_alpha  24.89372
_cell_angle_beta   24.89372
_cell_angle_gamma  24.89372
_cell_volume       259.17582
_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 0.57284 0.57284 0.57284 1.00000
  Cs2 Cs 0.42716 0.42716 0.42716 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.31725 0.31725 0.31725 1.00000
  Cd3 Cd 0.68275 0.68275 0.68275 1.00000
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