Navigation

HEAS Data Platform · Materials Science Database

K2Ce3Cd2

Alexandria ALEX

Alex-ID: agm010109196 · Space group: C2/m (#12)

Basic Information

Formula
K2Ce3Cd2
Alex-ID
agm010109196
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.81
ų
Cell a
9.9134
Å
Cell b
9.9134
Å
Cell c
8.0975
Å
α angle
69.70
°
β angle
69.70
°
γ angle
18.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ce3Cd2
K
2.00 · 28.6%
Ce
3.00 · 42.9%
Cd
2.00 · 28.6%

Energy & Stability

Energy above hull
0.2951
eV/atom
Formation energy
0.1881
eV/atom
Corrected total energy
-20.5365
eV
Raw total energy
-20.5365
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
14.1989
Total magnetisation
1.6373
μB

Additional Information

Prototype ID

A2B2C3_551_spg12

Decomposition

Ce2Cd3 K Ce

Computed at

2024-06-24 11:48:35.592445

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: agm010109196).

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 agm010109196
data_agm010109196
_cell_length_a     9.91344
_cell_length_b     9.91344
_cell_length_c     8.09748
_cell_angle_alpha  69.70492
_cell_angle_beta   69.70492
_cell_angle_gamma  18.28916
_cell_volume       233.81023
_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
  K1 K 0.71684 0.71684 0.78423 1.00000
  K2 K 0.28316 0.28316 0.21577 1.00000
  Ce1 Ce 0.00000 0.00000 0.00000 1.00000
  Ce2 Ce 0.54766 0.54766 0.26131 1.00000
  Ce3 Ce 0.45234 0.45234 0.73869 1.00000
  Cd1 Cd 0.10706 0.10706 0.54844 1.00000
  Cd2 Cd 0.89294 0.89294 0.45156 1.00000
Get direct link