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K3Hg2H7

Alexandria ALEX

Alex-ID: agm006367884 · Space group: C2/m (#12)

Basic Information

Formula
K3Hg2H7
Alex-ID
agm006367884
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
183.81
ų
Cell a
4.1089
Å
Cell b
4.1089
Å
Cell c
11.2520
Å
α angle
79.71
°
β angle
100.29
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Hg2H7
K
3.00 · 25.0%
Hg
2.00 · 16.7%
H
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1673
eV/atom
Formation energy
-0.0224
eV/atom
Corrected total energy
-26.9756
eV
Raw total energy
-26.9756
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
1.8499
eV
DOS at Fermi level
1.6835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_1_spg139

Decomposition

KHg2 KH7 KH

Computed at

2025-05-27 05:49:48

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: agm006367884).

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 agm006367884
data_agm006367884
_cell_length_a     4.10895
_cell_length_b     4.10895
_cell_length_c     11.25204
_cell_angle_alpha  79.71068
_cell_angle_beta   100.28932
_cell_angle_gamma  90.01989
_cell_volume       183.81452
_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 0.67807 0.32193 0.86521 1.00000
  K2 K 0.32193 0.67807 0.13479 1.00000
  K3 K 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.90841 0.09159 0.31188 1.00000
  Hg2 Hg 0.09159 0.90841 0.68812 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
  H2 H 0.09050 0.40945 0.68620 1.00000
  H3 H 0.59055 0.90950 0.68620 1.00000
  H4 H 0.90950 0.59055 0.31380 1.00000
  H5 H 0.40945 0.09050 0.31380 1.00000
  H6 H 0.81770 0.18230 0.12341 1.00000
  H7 H 0.18230 0.81770 0.87659 1.00000
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