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CsK7Hg3

Alexandria ALEX

Alex-ID: agm005990475 · Space group: Cm (#8)

Basic Information

Formula
CsK7Hg3
Alex-ID
agm005990475
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
634.01
ų
Cell a
8.9980
Å
Cell b
9.2516
Å
Cell c
9.8613
Å
α angle
82.43
°
β angle
62.86
°
γ angle
60.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK7Hg3
Cs
1.00 · 9.1%
K
7.00 · 63.6%
Hg
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0436
eV/atom
Formation energy
-0.0882
eV/atom
Corrected total energy
-10.6249
eV
Raw total energy
-10.6249
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0151
eV
DOS at Fermi level
7.8900
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_240_spg8

Decomposition

K5Hg3 K3Hg Cs2Hg

Computed at

2023-08-12 00:40:29.688085

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: agm005990475).

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 agm005990475
data_agm005990475
_cell_length_a     8.99796
_cell_length_b     9.25160
_cell_length_c     9.86133
_cell_angle_alpha  82.42707
_cell_angle_beta   62.85627
_cell_angle_gamma  60.90281
_cell_volume       634.01137
_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 0.67418 0.66274 0.98890 1.00000
  K1 K 0.31678 0.91564 0.45080 1.00000
  K2 K 0.31746 0.57597 0.78910 1.00000
  K3 K 0.92083 0.87817 0.28017 1.00000
  K4 K 0.27992 0.11228 0.83100 1.00000
  K5 K 0.77679 0.11228 0.83100 1.00000
  K6 K 0.40293 0.36371 0.32772 1.00000
  K7 K 0.90564 0.36371 0.32772 1.00000
  Hg1 Hg 0.99949 0.36468 0.63634 1.00000
  Hg2 Hg 0.66655 0.71667 0.60302 1.00000
  Hg3 Hg 0.01377 0.71667 0.60302 1.00000
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