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K2Cd3Ag

Alexandria ALEX

Alex-ID: agm005682402 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Cd3Ag
Alex-ID
agm005682402
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
175.46
ų
Cell a
6.2507
Å
Cell b
6.2507
Å
Cell c
6.3143
Å
α angle
90.09
°
β angle
120.23
°
γ angle
119.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Cd3Ag
K
2.00 · 33.3%
Cd
3.00 · 50.0%
Ag
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0225
eV/atom
Formation energy
-0.0706
eV/atom
Corrected total energy
-8.2500
eV
Raw total energy
-8.2500
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6048
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

K2Cd3Ag

Computed at

2023-08-18 22:16:45.262640

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: agm005682402).

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 agm005682402
data_agm005682402
_cell_length_a     6.25066
_cell_length_b     6.25066
_cell_length_c     6.31434
_cell_angle_alpha  90.08759
_cell_angle_beta   120.23374
_cell_angle_gamma  119.32721
_cell_volume       175.45643
_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 0.74795 0.37392 0.12187 1.00000
  K2 K 0.25205 0.62608 0.87813 1.00000
  Cd1 Cd 0.50000 0.50000 0.50000 1.00000
  Cd2 Cd 0.00000 0.00000 0.50000 1.00000
  Cd3 Cd 0.50000 0.00000 0.50000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
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