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K2Cd5Ag4

Alexandria ALEX

Alex-ID: agm003364367 · Space group: C2/m (#12)

Basic Information

Formula
K2Cd5Ag4
Alex-ID
agm003364367
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
308.12
ų
Cell a
6.0571
Å
Cell b
8.0406
Å
Cell c
7.5804
Å
α angle
72.10
°
β angle
66.45
°
γ angle
67.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd5Ag4
K
2.00 · 18.2%
Cd
5.00 · 45.5%
Ag
4.00 · 36.4%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
0.0079
eV/atom
Corrected total energy
-18.1406
eV
Raw total energy
-18.1406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0590
eV
DOS at Fermi level
4.7033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_151_spg12

Decomposition

K2Cd3Ag CdAg3 K3Cd16

Computed at

2022-02-05 06:20:05.711897

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: agm003364367).

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 agm003364367
data_agm003364367
_cell_length_a     6.05705
_cell_length_b     8.04064
_cell_length_c     7.58042
_cell_angle_alpha  72.10117
_cell_angle_beta   66.45186
_cell_angle_gamma  67.87351
_cell_volume       308.12254
_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 0.27999 0.78406 0.65596 1.00000
  K2 K 0.72001 0.21594 0.34404 1.00000
  Cd1 Cd 0.20910 0.24759 0.83147 1.00000
  Cd2 Cd 0.79090 0.75241 0.16853 1.00000
  Cd3 Cd 0.00000 0.50000 0.50000 1.00000
  Cd4 Cd 0.71184 0.24759 0.83147 1.00000
  Cd5 Cd 0.28816 0.75241 0.16853 1.00000
  Ag1 Ag 0.37239 0.07057 0.18464 1.00000
  Ag2 Ag 0.62761 0.92943 0.81536 1.00000
  Ag3 Ag 0.77049 0.55088 0.90815 1.00000
  Ag4 Ag 0.22951 0.44912 0.09185 1.00000
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