Navigation

HEAS Data Platform · Materials Science Database

CsKCd

Alexandria ALEX

Alex-ID: agm017111935 · Space group: Cmcm (#63)

Basic Information

Formula
CsKCd
Alex-ID
agm017111935
Elements
3
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
374.87
ų
Cell a
5.2806
Å
Cell b
5.1066
Å
Cell c
14.1517
Å
α angle
90.00
°
β angle
100.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsKCd
Cs
2.00 · 33.3%
K
2.00 · 33.3%
Cd
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.0377
eV/atom
Corrected total energy
-5.9904
eV
Raw total energy
-5.9904
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0847
eV
DOS at Fermi level
3.5997
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_27_spg139

Decomposition

Cs6K7 K2Cd3 Cs

Computed at

2025-04-17 08:32:37

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: agm017111935).

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 agm017111935
data_agm017111935
_cell_length_a     5.28056
_cell_length_b     5.10657
_cell_length_c     14.15165
_cell_angle_alpha  90.00000
_cell_angle_beta   100.78416
_cell_angle_gamma  90.00000
_cell_volume       374.86762
_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 0.17765 0.75000 0.35578 1.00000
  Cs2 Cs 0.82235 0.25000 0.64422 1.00000
  K1 K 0.43526 0.75000 0.87089 1.00000
  K2 K 0.56474 0.25000 0.12911 1.00000
  Cd1 Cd 0.02898 0.75000 0.05811 1.00000
  Cd2 Cd 0.97102 0.25000 0.94189 1.00000
Get direct link