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K2Hg4H5

Alexandria ALEX

Alex-ID: agm005665306 · Space group: P-1 (#2)

Basic Information

Formula
K2Hg4H5
Alex-ID
agm005665306
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
211.77
ų
Cell a
10.4599
Å
Cell b
6.9267
Å
Cell c
3.7070
Å
α angle
57.19
°
β angle
69.80
°
γ angle
77.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg4H5
K
2.00 · 18.2%
Hg
4.00 · 36.4%
H
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2135
eV/atom
Formation energy
0.0491
eV/atom
Corrected total energy
-19.3065
eV
Raw total energy
-19.3065
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
0.6366
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_863_spg2

Decomposition

KHg2 HgH4 KH7

Computed at

2023-06-21 16:02:03.255411

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: agm005665306).

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 agm005665306
data_agm005665306
_cell_length_a     10.45988
_cell_length_b     6.92674
_cell_length_c     3.70695
_cell_angle_alpha  57.19145
_cell_angle_beta   69.79951
_cell_angle_gamma  77.94920
_cell_volume       211.77168
_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
  K1 K 0.72739 0.80986 0.45874 1.00000
  K2 K 0.27261 0.19014 0.54126 1.00000
  Hg1 Hg 0.40452 0.69111 0.41569 1.00000
  Hg2 Hg 0.59548 0.30889 0.58431 1.00000
  Hg3 Hg 0.90187 0.28452 0.31059 1.00000
  Hg4 Hg 0.09813 0.71548 0.68941 1.00000
  H1 H 0.90094 0.65703 0.94249 1.00000
  H2 H 0.09906 0.34297 0.05751 1.00000
  H3 H 0.50000 0.00000 0.00000 1.00000
  H4 H 0.88595 0.22154 0.88972 1.00000
  H5 H 0.11405 0.77846 0.11028 1.00000
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