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K5(Cd6Ag)2

Alexandria ALEX

Alex-ID: agm005684008 · Space group: C2/m (#12)

Basic Information

Formula
K5(Cd6Ag)2
Alex-ID
agm005684008
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
563.34
ų
Cell a
7.3670
Å
Cell b
7.9642
Å
Cell c
10.4185
Å
α angle
67.53
°
β angle
86.12
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K5(Cd6Ag)2
K
5.00 · 26.3%
Cd
12.00 · 63.2%
Ag
2.00 · 10.5%

Energy & Stability

Energy above hull
0.0767
eV/atom
Formation energy
-0.0150
eV/atom
Corrected total energy
-22.5804
eV
Raw total energy
-22.5804
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_397_spg12

Decomposition

K2Cd3Ag CdAg3 K3Cd16

Computed at

2023-06-25 20:35:23.531173

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: agm005684008).

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 agm005684008
data_agm005684008
_cell_length_a     7.36698
_cell_length_b     7.96419
_cell_length_c     10.41848
_cell_angle_alpha  67.52907
_cell_angle_beta   86.11639
_cell_angle_gamma  89.99999
_cell_volume       563.34167
_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 0.56998 0.76019 0.47962 1.00000
  K2 K 0.04217 0.70944 0.58112 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.95783 0.29056 0.41888 1.00000
  K5 K 0.43002 0.23981 0.52038 1.00000
  Cd1 Cd 0.08730 0.08215 0.83570 1.00000
  Cd2 Cd 0.76281 0.31812 0.74411 1.00000
  Cd3 Cd 0.76281 0.93776 0.74411 1.00000
  Cd4 Cd 0.33819 0.40920 0.80129 1.00000
  Cd5 Cd 0.33819 0.78951 0.80129 1.00000
  Cd6 Cd 0.68237 0.54684 0.90632 1.00000
  Cd7 Cd 0.31763 0.45316 0.09368 1.00000
  Cd8 Cd 0.66181 0.59080 0.19871 1.00000
  Cd9 Cd 0.66181 0.21049 0.19871 1.00000
  Cd10 Cd 0.23719 0.68188 0.25589 1.00000
  Cd11 Cd 0.23719 0.06224 0.25589 1.00000
  Cd12 Cd 0.91270 0.91785 0.16430 1.00000
  Ag1 Ag 1.00000 0.68902 0.00000 1.00000
  Ag2 Ag 0.00000 0.31098 1.00000 1.00000
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