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KHg2(H3Rh)2

Alexandria ALEX

Alex-ID: agm006453033 · Space group: C2/m (#12)

Basic Information

Formula
KHg2(H3Rh)2
Alex-ID
agm006453033
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.49
ų
Cell a
7.0531
Å
Cell b
7.0531
Å
Cell c
5.4187
Å
α angle
68.73
°
β angle
68.73
°
γ angle
39.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHg2(H3Rh)2
K
1.00 · 9.1%
Hg
2.00 · 18.2%
H
6.00 · 54.5%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1684
eV/atom
Formation energy
-0.0682
eV/atom
Corrected total energy
-36.7151
eV
Raw total energy
-36.7151
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.9613
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_547_spg12

Decomposition

K(H3Rh)2 Hg

Computed at

2024-02-28 12:36:34.549635

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: agm006453033).

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 agm006453033
data_agm006453033
_cell_length_a     7.05313
_cell_length_b     7.05313
_cell_length_c     5.41866
_cell_angle_alpha  68.72524
_cell_angle_beta   68.72524
_cell_angle_gamma  39.58610
_cell_volume       158.48824
_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 0.50000 1.00000
  Hg1 Hg 0.68083 0.68083 0.68112 1.00000
  Hg2 Hg 0.31917 0.31917 0.31888 1.00000
  H1 H 0.57296 0.07989 0.87358 1.00000
  H2 H 0.09139 0.09139 0.89978 1.00000
  H3 H 0.92011 0.42704 0.12642 1.00000
  H4 H 0.07989 0.57296 0.87358 1.00000
  H5 H 0.90861 0.90861 0.10022 1.00000
  H6 H 0.42704 0.92011 0.12642 1.00000
  Rh1 Rh 0.78308 0.78308 0.11797 1.00000
  Rh2 Rh 0.21692 0.21692 0.88203 1.00000
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