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K3Cd8Hg3

Alexandria ALEX

Alex-ID: agm005680890 · Space group: C2/m (#12)

Basic Information

Formula
K3Cd8Hg3
Alex-ID
agm005680890
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
400.58
ų
Cell a
5.0455
Å
Cell b
9.5535
Å
Cell c
9.4722
Å
α angle
67.80
°
β angle
74.55
°
γ angle
74.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Cd8Hg3
K
3.00 · 21.4%
Cd
8.00 · 57.1%
Hg
3.00 · 21.4%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-0.1019
eV/atom
Corrected total energy
-13.2043
eV
Raw total energy
-13.2043
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.4388
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_0_spg71

Decomposition

K3Cd16 KHg2

Computed at

2023-06-29 10:03:47.445001

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: agm005680890).

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 agm005680890
data_agm005680890
_cell_length_a     5.04545
_cell_length_b     9.55354
_cell_length_c     9.47220
_cell_angle_alpha  67.80163
_cell_angle_beta   74.55405
_cell_angle_gamma  74.68878
_cell_volume       400.57760
_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 0.30116 0.69446 0.70322 1.00000
  K2 K 0.69884 0.30554 0.29678 1.00000
  K3 K 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.12824 0.15971 0.58381 1.00000
  Cd2 Cd 0.87176 0.84029 0.41619 1.00000
  Cd3 Cd 0.86612 0.41752 0.85024 1.00000
  Cd4 Cd 0.13388 0.58248 0.14976 1.00000
  Cd5 Cd 0.49894 0.70104 0.30109 1.00000
  Cd6 Cd 0.50106 0.29896 0.69891 1.00000
  Cd7 Cd 0.32624 0.02185 0.32567 1.00000
  Cd8 Cd 0.67376 0.97815 0.67433 1.00000
  Hg1 Hg 0.00000 0.50000 0.50000 1.00000
  Hg2 Hg 0.66649 0.70002 0.96701 1.00000
  Hg3 Hg 0.33351 0.29998 0.03299 1.00000
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