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Cs5K4Hg

Alexandria ALEX

Alex-ID: agm006109136 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs5K4Hg
Alex-ID
agm006109136
Elements
3
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
863.49
ų
Cell a
7.4870
Å
Cell b
11.3730
Å
Cell c
11.3730
Å
α angle
83.78
°
β angle
70.78
°
γ angle
70.78
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs5K4Hg
Cs
5.00 · 50.0%
K
4.00 · 40.0%
Hg
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0254
eV/atom
Formation energy
-0.0239
eV/atom
Corrected total energy
-9.2911
eV
Raw total energy
-9.2911
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.4858
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Cs6K7 K3Hg Cs

Computed at

2023-10-11 05:13:10

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: agm006109136).

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 agm006109136
data_agm006109136
_cell_length_a     7.48703
_cell_length_b     11.37299
_cell_length_c     11.37299
_cell_angle_alpha  83.78009
_cell_angle_beta   70.78234
_cell_angle_gamma  70.78234
_cell_volume       863.48632
_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 0.17359 0.65077 0.99999 1.00000
  Cs2 Cs 0.17358 0.00001 0.65077 1.00000
  Cs3 Cs 0.82437 0.99999 0.34923 1.00000
  Cs4 Cs 0.82436 0.34923 0.00001 1.00000
  Cs5 Cs 0.49896 0.00000 0.00000 1.00000
  K1 K 0.84854 0.65042 0.65045 1.00000
  K2 K 0.49899 0.34955 0.65042 1.00000
  K3 K 0.49896 0.65045 0.34958 1.00000
  K4 K 0.14941 0.34958 0.34955 1.00000
  Hg1 Hg 0.99894 1.00000 1.00000 1.00000
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