Navigation

HEAS Data Platform · Materials Science Database

Cs5(K6Cd)2

Alexandria ALEX

Alex-ID: agm005683247 · Space group: C2/m (#12)

Basic Information

Formula
Cs5(K6Cd)2
Alex-ID
agm005683247
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
1,441.93
ų
Cell a
9.1549
Å
Cell b
12.1265
Å
Cell c
14.0746
Å
α angle
101.91
°
β angle
108.98
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5(K6Cd)2
Cs
5.00 · 26.3%
K
12.00 · 63.2%
Cd
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0368
eV/atom
Formation energy
0.0185
eV/atom
Corrected total energy
-19.0032
eV
Raw total energy
-19.0032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.1443
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_404_spg12

Decomposition

K2Cd3 CsK2 K

Computed at

2023-06-25 22:44:33.066841

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: agm005683247).

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 agm005683247
data_agm005683247
_cell_length_a     9.15485
_cell_length_b     12.12646
_cell_length_c     14.07464
_cell_angle_alpha  101.91371
_cell_angle_beta   108.97922
_cell_angle_gamma  90.00000
_cell_volume       1441.92745
_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 0.76452 0.85199 0.52904 1.00000
  Cs2 Cs 0.65506 0.16852 0.31013 1.00000
  Cs3 Cs 0.00000 0.50000 0.00000 1.00000
  Cs4 Cs 0.34494 0.83148 0.68987 1.00000
  Cs5 Cs 0.23548 0.14801 0.47096 1.00000
  K1 K 0.05661 0.15879 0.11322 1.00000
  K2 K 0.33852 0.84210 0.20596 1.00000
  K3 K 0.86744 0.84210 0.20596 1.00000
  K4 K 0.40757 0.52194 0.33496 1.00000
  K5 K 0.92739 0.52194 0.33496 1.00000
  K6 K 0.47915 0.67812 0.95831 1.00000
  K7 K 0.52085 0.32188 0.04169 1.00000
  K8 K 0.59243 0.47806 0.66504 1.00000
  K9 K 0.07261 0.47806 0.66504 1.00000
  K10 K 0.66148 0.15790 0.79404 1.00000
  K11 K 0.13256 0.15790 0.79404 1.00000
  K12 K 0.94339 0.84121 0.88678 1.00000
  Cd1 Cd 0.65941 1.00000 0.00000 1.00000
  Cd2 Cd 0.34059 0.00000 1.00000 1.00000
Get direct link