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K2Hg2H5

Alexandria ALEX

Alex-ID: agm007136795 · Space group: Imma (#74)

Basic Information

Formula
K2Hg2H5
Alex-ID
agm007136795
Elements
3
Sites
18
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
292.82
ų
Cell a
9.3617
Å
Cell b
9.3617
Å
Cell c
9.3617
Å
α angle
142.97
°
β angle
143.40
°
γ angle
53.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Hg2H5
K
4.00 · 22.2%
Hg
4.00 · 22.2%
H
10.00 · 55.6%

Energy & Stability

Energy above hull
0.1535
eV/atom
Formation energy
-0.0292
eV/atom
Corrected total energy
-38.7753
eV
Raw total energy
-38.7753
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1413
eV
DOS at Fermi level
4.1283
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1_spg46

Decomposition

KHg2 KH7 KH

Computed at

2024-01-27 17:43:43.583463

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: agm007136795).

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 agm007136795
data_agm007136795
_cell_length_a     9.36170
_cell_length_b     9.36170
_cell_length_c     9.36170
_cell_angle_alpha  142.96707
_cell_angle_beta   143.39861
_cell_angle_gamma  53.05182
_cell_volume       292.82104
_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 0.88218 0.88562 0.00344 1.00000
  K2 K 0.11782 0.11438 0.99656 1.00000
  K3 K 0.38218 0.37874 0.99656 1.00000
  K4 K 0.61782 0.62126 0.00344 1.00000
  Hg1 Hg 0.50000 0.00000 0.50000 1.00000
  Hg2 Hg 0.00000 0.50000 0.50000 1.00000
  Hg3 Hg 0.25000 0.75954 0.50954 1.00000
  Hg4 Hg 0.75000 0.24046 0.49046 1.00000
  H1 H 0.75288 0.75288 0.50000 1.00000
  H2 H 0.74712 0.24712 0.00000 1.00000
  H3 H 0.25288 0.75288 0.00000 1.00000
  H4 H 0.24712 0.24712 0.50000 1.00000
  H5 H 0.35397 0.81558 0.46161 1.00000
  H6 H 0.64603 0.18442 0.53839 1.00000
  H7 H 0.85397 0.39236 0.53839 1.00000
  H8 H 0.14603 0.60764 0.46161 1.00000
  H9 H 0.00000 0.00000 0.50000 1.00000
  H10 H 0.50000 0.00000 0.00000 1.00000
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