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KCd3Hg2

Alexandria ALEX

Alex-ID: agm005670040 · Space group: Immm (#71)

Basic Information

Formula
KCd3Hg2
Alex-ID
agm005670040
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
342.97
ų
Cell a
4.7307
Å
Cell b
9.2892
Å
Cell c
9.2879
Å
α angle
61.63
°
β angle
75.25
°
γ angle
75.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KCd3Hg2
K
2.00 · 16.7%
Cd
6.00 · 50.0%
Hg
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0794
eV/atom
Formation energy
-0.0479
eV/atom
Corrected total energy
-9.7642
eV
Raw total energy
-9.7642
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0021
eV
DOS at Fermi level
5.4916
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_848_spg71

Decomposition

KCd11 K2Hg7 KHg2

Computed at

2023-08-19 00:41:18.646526

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: agm005670040).

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 agm005670040
data_agm005670040
_cell_length_a     4.73066
_cell_length_b     9.28923
_cell_length_c     9.28787
_cell_angle_alpha  61.62766
_cell_angle_beta   75.24602
_cell_angle_gamma  75.24823
_cell_volume       342.97144
_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 0.86646 0.13338 0.13370 1.00000
  K2 K 0.13354 0.86662 0.86630 1.00000
  Cd1 Cd 0.32058 0.47154 0.88729 1.00000
  Cd2 Cd 0.99974 0.34688 0.65364 1.00000
  Cd3 Cd 0.67925 0.11294 0.52857 1.00000
  Cd4 Cd 0.32075 0.88706 0.47143 1.00000
  Cd5 Cd 0.00026 0.65312 0.34636 1.00000
  Cd6 Cd 0.67942 0.52846 0.11271 1.00000
  Hg1 Hg 0.49992 0.16085 0.83931 1.00000
  Hg2 Hg 0.50008 0.83915 0.16069 1.00000
  Hg3 Hg 0.81553 0.68463 0.68431 1.00000
  Hg4 Hg 0.18447 0.31537 0.31569 1.00000
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