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KHgH4

Alexandria ALEX

Alex-ID: agm005776094 · Space group: Imma (#74)

Basic Information

Formula
KHgH4
Alex-ID
agm005776094
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
213.51
ų
Cell a
4.8990
Å
Cell b
15.6531
Å
Cell c
11.2113
Å
α angle
45.73
°
β angle
130.90
°
γ angle
159.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHgH4
K
2.00 · 16.7%
Hg
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1361
eV/atom
Formation energy
-0.0237
eV/atom
Corrected total energy
-29.1286
eV
Raw total energy
-29.1286
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0042
eV
DOS at Fermi level
2.3210
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_2359_spg74

Decomposition

KHg2 HgH4 KH7

Computed at

2023-07-10 02:01:14.533013

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: agm005776094).

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 agm005776094
data_agm005776094
_cell_length_a     4.89902
_cell_length_b     15.65306
_cell_length_c     11.21134
_cell_angle_alpha  45.72588
_cell_angle_beta   130.90131
_cell_angle_gamma  159.70602
_cell_volume       213.50586
_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 0.75000 0.89947 0.20107 1.00000
  K2 K 0.25000 0.10053 0.79893 1.00000
  Hg1 Hg 0.75000 0.44485 0.11030 1.00000
  Hg2 Hg 0.25000 0.55515 0.88970 1.00000
  H1 H 0.46408 0.51139 0.45325 1.00000
  H2 H 0.69393 0.73929 0.15085 1.00000
  H3 H 0.96408 0.96464 0.54675 1.00000
  H4 H 0.19392 0.89014 0.84915 1.00000
  H5 H 0.53592 0.48861 0.54675 1.00000
  H6 H 0.03592 0.03536 0.45325 1.00000
  H7 H 0.30607 0.26071 0.84915 1.00000
  H8 H 0.80608 0.10986 0.15085 1.00000
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