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CsK2HgH5

Alexandria ALEX

Alex-ID: agm007142809 · Space group: I4/mcm (#140)

Basic Information

Formula
CsK2HgH5
Alex-ID
agm007142809
Elements
4
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
369.77
ų
Cell a
8.1680
Å
Cell b
8.1680
Å
Cell c
8.1680
Å
α angle
122.48
°
β angle
122.48
°
γ angle
85.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsK2HgH5
Cs
2.00 · 11.1%
K
4.00 · 22.2%
Hg
2.00 · 11.1%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0156
eV/atom
Formation energy
-0.1988
eV/atom
Corrected total energy
-42.8195
eV
Raw total energy
-42.8195
eV

Electronic Structure

Indirect band gap
2.9055
eV
Direct band gap
3.0330
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_205_spg140

Decomposition

Cs2HgH4 CsKHg4 KH7 KH

Computed at

2024-09-13 18:36:04.904666

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: agm007142809).

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 agm007142809
data_agm007142809
_cell_length_a     8.16804
_cell_length_b     8.16804
_cell_length_c     8.16804
_cell_angle_alpha  122.48277
_cell_angle_beta   122.48277
_cell_angle_gamma  85.75094
_cell_volume       369.76662
_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 0.75000 0.75000 0.00000 1.00000
  Cs2 Cs 0.25000 0.25000 0.00000 1.00000
  K1 K 0.68098 0.18098 0.86196 1.00000
  K2 K 0.18098 0.31902 0.50000 1.00000
  K3 K 0.81902 0.68098 0.50000 1.00000
  K4 K 0.31902 0.81902 0.13804 1.00000
  Hg1 Hg 0.75000 0.25000 0.50000 1.00000
  Hg2 Hg 0.25000 0.75000 0.50000 1.00000
  H1 H 0.52664 0.28393 0.50000 1.00000
  H2 H 0.21607 0.97336 0.50000 1.00000
  H3 H 0.47336 0.71607 0.50000 1.00000
  H4 H 0.71607 0.21607 0.24270 1.00000
  H5 H 0.97336 0.47336 0.75730 1.00000
  H6 H 0.28393 0.78393 0.75730 1.00000
  H7 H 0.02664 0.52664 0.24270 1.00000
  H8 H 0.78393 0.02664 0.50000 1.00000
  H9 H 0.00000 0.00000 0.00000 1.00000
  H10 H 0.50000 0.50000 0.00000 1.00000
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