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CsK11Hg5

Alexandria ALEX

Alex-ID: agm005583643 · Space group: C2/m (#12)

Basic Information

Formula
CsK11Hg5
Alex-ID
agm005583643
Elements
3
Sites
17
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
901.77
ų
Cell a
8.3332
Å
Cell b
10.5967
Å
Cell c
10.5967
Å
α angle
101.15
°
β angle
96.84
°
γ angle
96.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK11Hg5
Cs
1.00 · 5.9%
K
11.00 · 64.7%
Hg
5.00 · 29.4%

Energy & Stability

Energy above hull
0.0290
eV/atom
Formation energy
-0.1116
eV/atom
Corrected total energy
-16.6818
eV
Raw total energy
-16.6818
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0030
eV
DOS at Fermi level
10.0854
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C11_32_spg12

Decomposition

K5Hg3 K3Hg Cs2Hg

Computed at

2023-06-08 21:28:06.633090

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: agm005583643).

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 agm005583643
data_agm005583643
_cell_length_a     8.33321
_cell_length_b     10.59670
_cell_length_c     10.59670
_cell_angle_alpha  101.15387
_cell_angle_beta   96.83990
_cell_angle_gamma  96.83991
_cell_volume       901.77194
_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
  Cs1 Cs 0.00000 0.00000 0.00000 1.00000
  K1 K 0.38783 0.67126 0.67126 1.00000
  K2 K 0.61217 0.32874 0.32874 1.00000
  K3 K 0.67358 0.13852 0.65503 1.00000
  K4 K 0.32642 0.86148 0.34497 1.00000
  K5 K 0.32642 0.34497 0.86148 1.00000
  K6 K 0.67358 0.65503 0.13852 1.00000
  K7 K 0.50000 0.00000 0.00000 1.00000
  K8 K 0.87808 0.80506 0.53453 1.00000
  K9 K 0.12192 0.19494 0.46547 1.00000
  K10 K 0.12192 0.46547 0.19494 1.00000
  K11 K 0.87808 0.53453 0.80506 1.00000
  Hg1 Hg 0.74450 0.99967 0.30595 1.00000
  Hg2 Hg 0.25550 0.00033 0.69405 1.00000
  Hg3 Hg 0.25550 0.69405 0.00033 1.00000
  Hg4 Hg 0.74450 0.30595 0.99967 1.00000
  Hg5 Hg 0.00000 0.50000 0.50000 1.00000
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