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KHgH3

Alexandria ALEX

Alex-ID: agm005759795 · Space group: Pnma (#62)

Basic Information

Formula
KHgH3
Alex-ID
agm005759795
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
334.62
ų
Cell a
10.6084
Å
Cell b
5.7747
Å
Cell c
5.4622
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgH3
K
4.00 · 20.0%
Hg
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1190
eV/atom
Formation energy
-0.0553
eV/atom
Corrected total energy
-45.8353
eV
Raw total energy
-45.8353
eV

Electronic Structure

Indirect band gap
2.2708
eV
Direct band gap
2.7319
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_2919_spg62

Decomposition

KHg2 KH7 KH

Computed at

2023-07-04 02:58:32.256056

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: agm005759795).

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 agm005759795
data_agm005759795
_cell_length_a     10.60844
_cell_length_b     5.77469
_cell_length_c     5.46223
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99878
_cell_angle_gamma  90.00000
_cell_volume       334.61881
_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 0.00000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.00000 1.00000
  K4 K 0.50000 0.50000 0.50000 1.00000
  Hg1 Hg 0.75000 0.97905 0.48942 1.00000
  Hg2 Hg 0.25000 0.47905 0.01058 1.00000
  Hg3 Hg 0.25000 0.02095 0.51058 1.00000
  Hg4 Hg 0.75000 0.52095 0.98942 1.00000
  H1 H 0.09410 0.94184 0.48262 1.00000
  H2 H 0.90590 0.44184 0.01738 1.00000
  H3 H 0.59411 0.05817 0.51737 1.00000
  H4 H 0.40589 0.55817 0.98263 1.00000
  H5 H 0.90590 0.05816 0.51738 1.00000
  H6 H 0.09410 0.55816 0.98262 1.00000
  H7 H 0.40589 0.94183 0.48263 1.00000
  H8 H 0.59411 0.44183 0.01737 1.00000
  H9 H 0.75000 0.67666 0.66916 1.00000
  H10 H 0.25000 0.17666 0.83084 1.00000
  H11 H 0.25000 0.32334 0.33084 1.00000
  H12 H 0.75000 0.82334 0.16916 1.00000
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