Navigation

HEAS Data Platform · Materials Science Database

K2Ho(CdHg4)3

Alexandria ALEX

Alex-ID: agm004499337 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
K2Ho(CdHg4)3
Alex-ID
agm004499337
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
545.14
ų
Cell a
13.5132
Å
Cell b
13.5132
Å
Cell c
13.5132
Å
α angle
29.96
°
β angle
29.96
°
γ angle
29.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Ho(CdHg4)3
K
2.00 · 11.1%
Ho
1.00 · 5.6%
Cd
3.00 · 16.7%
Hg
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1281
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-14.4132
eV
Raw total energy
-14.4132
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9725
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_96_spg166

Decomposition

KCd11 K2Hg7 HoCdHg2 Hg

Computed at

2022-06-21 13:53:06.625390

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: agm004499337).

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 agm004499337
data_agm004499337
_cell_length_a     13.51315
_cell_length_b     13.51315
_cell_length_c     13.51315
_cell_angle_alpha  29.96184
_cell_angle_beta   29.96184
_cell_angle_gamma  29.96184
_cell_volume       545.14209
_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 0.63889 0.63889 0.63889 1.00000
  K2 K 0.36111 0.36111 0.36111 1.00000
  Ho1 Ho 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.50000 0.00000 0.00000 1.00000
  Cd2 Cd 0.00000 0.50000 0.00000 1.00000
  Cd3 Cd 0.00000 0.00000 0.50000 1.00000
  Hg1 Hg 0.40664 0.40664 0.84609 1.00000
  Hg2 Hg 0.88728 0.88728 0.39640 1.00000
  Hg3 Hg 0.39640 0.88728 0.88728 1.00000
  Hg4 Hg 0.84609 0.40664 0.40664 1.00000
  Hg5 Hg 0.88728 0.39640 0.88728 1.00000
  Hg6 Hg 0.40664 0.84609 0.40664 1.00000
  Hg7 Hg 0.59336 0.59336 0.15391 1.00000
  Hg8 Hg 0.11272 0.11272 0.60360 1.00000
  Hg9 Hg 0.60360 0.11272 0.11272 1.00000
  Hg10 Hg 0.15391 0.59336 0.59336 1.00000
  Hg11 Hg 0.11272 0.60360 0.11272 1.00000
  Hg12 Hg 0.59336 0.15391 0.59336 1.00000
Get direct link