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CsK4Hg

Alexandria ALEX

Alex-ID: agm047167445 · Space group: P-1 (#2)

Basic Information

Formula
CsK4Hg
Alex-ID
agm047167445
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
780.32
ų
Cell a
5.0503
Å
Cell b
11.9166
Å
Cell c
13.5166
Å
α angle
101.18
°
β angle
89.79
°
γ angle
101.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK4Hg
Cs
2.00 · 16.7%
K
8.00 · 66.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0134
eV/atom
Formation energy
-0.0689
eV/atom
Corrected total energy
-12.0785
eV
Raw total energy
-12.0785
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0393
eV
DOS at Fermi level
8.5004
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_3516_spg2

Decomposition

Cs6K7 K3Hg Cs

Computed at

2025-03-29 08:17:48

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: agm047167445).

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 agm047167445
data_agm047167445
_cell_length_a     5.05026
_cell_length_b     11.91661
_cell_length_c     13.51655
_cell_angle_alpha  101.17732
_cell_angle_beta   89.78505
_cell_angle_gamma  101.89731
_cell_volume       780.32455
_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 0.39190 0.80250 0.39378 1.00000
  Cs2 Cs 0.60810 0.19750 0.60622 1.00000
  K1 K 0.27949 0.55438 0.64176 1.00000
  K2 K 0.59261 0.17163 0.94854 1.00000
  K3 K 0.77492 0.54918 0.89271 1.00000
  K4 K 0.72051 0.44562 0.35824 1.00000
  K5 K 0.22508 0.45082 0.10729 1.00000
  K6 K 0.40739 0.82837 0.05146 1.00000
  K7 K 0.04529 0.10226 0.24925 1.00000
  K8 K 0.95471 0.89774 0.75075 1.00000
  Hg1 Hg 0.16768 0.32468 0.81855 1.00000
  Hg2 Hg 0.83232 0.67532 0.18145 1.00000
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