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K4Cd5Ag3

Alexandria ALEX

Alex-ID: agm005693459 · Space group: C2/m (#12)

Basic Information

Formula
K4Cd5Ag3
Alex-ID
agm005693459
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.07
ų
Cell a
5.3762
Å
Cell b
6.6526
Å
Cell c
12.0437
Å
α angle
85.37
°
β angle
77.10
°
γ angle
66.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K4Cd5Ag3
K
4.00 · 33.3%
Cd
5.00 · 41.7%
Ag
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0630
eV/atom
Formation energy
-0.0193
eV/atom
Corrected total energy
-17.8121
eV
Raw total energy
-17.8121
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_53_spg12

Decomposition

K2Cd3Ag KCdAg

Computed at

2023-06-29 12:01:38.745690

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: agm005693459).

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 agm005693459
data_agm005693459
_cell_length_a     5.37623
_cell_length_b     6.65264
_cell_length_c     12.04375
_cell_angle_alpha  85.36533
_cell_angle_beta   77.10393
_cell_angle_gamma  66.16739
_cell_volume       384.06740
_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 0.15253 0.68437 0.01057 1.00000
  K2 K 0.18128 0.98654 0.65090 1.00000
  K3 K 0.81872 0.01346 0.34910 1.00000
  K4 K 0.84747 0.31563 0.98943 1.00000
  Cd1 Cd 0.57133 0.98401 0.87332 1.00000
  Cd2 Cd 0.00000 0.50000 0.50000 1.00000
  Cd3 Cd 0.57140 0.59707 0.26015 1.00000
  Cd4 Cd 0.42860 0.40293 0.73985 1.00000
  Cd5 Cd 0.42867 0.01599 0.12668 1.00000
  Ag1 Ag 0.16713 0.40541 0.26034 1.00000
  Ag2 Ag 0.50000 0.50000 0.50000 1.00000
  Ag3 Ag 0.83287 0.59459 0.73966 1.00000
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