Navigation

HEAS Data Platform · Materials Science Database

Cs5K5Hg2

Alexandria ALEX

Alex-ID: agm005647688 · Space group: C2/m (#12)

Basic Information

Formula
Cs5K5Hg2
Alex-ID
agm005647688
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
929.07
ų
Cell a
5.3942
Å
Cell b
9.1123
Å
Cell c
20.7858
Å
α angle
107.00
°
β angle
90.00
°
γ angle
107.22
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K5Hg2
Cs
5.00 · 41.7%
K
5.00 · 41.7%
Hg
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0324
eV/atom
Formation energy
-0.0487
eV/atom
Corrected total energy
-11.0991
eV
Raw total energy
-11.0991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0227
eV
DOS at Fermi level
10.9134
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_117_spg12

Decomposition

K3Hg Cs2Hg Cs

Computed at

2023-06-19 01:27:46.237169

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: agm005647688).

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 agm005647688
data_agm005647688
_cell_length_a     5.39423
_cell_length_b     9.11227
_cell_length_c     20.78583
_cell_angle_alpha  107.00250
_cell_angle_beta   90.00000
_cell_angle_gamma  107.21675
_cell_volume       929.06532
_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 0.50000 0.00000 0.50000 1.00000
  Cs2 Cs 0.34633 0.69267 0.10532 1.00000
  Cs3 Cs 0.18297 0.36595 0.36732 1.00000
  Cs4 Cs 0.81703 0.63405 0.63268 1.00000
  Cs5 Cs 0.65367 0.30733 0.89468 1.00000
  K1 K 0.89911 0.79822 0.30093 1.00000
  K2 K 0.35941 0.71883 0.83559 1.00000
  K3 K 0.64059 0.28117 0.16441 1.00000
  K4 K 0.10089 0.20178 0.69907 1.00000
  K5 K 0.00000 0.00000 0.00000 1.00000
  Hg1 Hg 0.98779 0.97558 0.81775 1.00000
  Hg2 Hg 0.01221 0.02442 0.18225 1.00000
Get direct link