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InHg(H3Rh)2

Alexandria ALEX

Alex-ID: agm007459359 · Space group: C2/c (#15)

Basic Information

Formula
InHg(H3Rh)2
Alex-ID
agm007459359
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
210.92
ų
Cell a
7.4901
Å
Cell b
7.4901
Å
Cell c
4.4807
Å
α angle
67.97
°
β angle
67.97
°
γ angle
70.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InHg(H3Rh)2
In
2.00 · 10.0%
Hg
2.00 · 10.0%
H
12.00 · 60.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.1013
eV/atom
Formation energy
-0.0470
eV/atom
Corrected total energy
-75.4833
eV
Raw total energy
-75.4833
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0435
eV
DOS at Fermi level
2.8000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_432_spg15

Decomposition

HgH4 InRh Hg H8Rh3

Computed at

2024-03-05 18:33:06.524472

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: agm007459359).

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 agm007459359
data_agm007459359
_cell_length_a     7.49012
_cell_length_b     7.49012
_cell_length_c     4.48071
_cell_angle_alpha  67.96660
_cell_angle_beta   67.96660
_cell_angle_gamma  70.97491
_cell_volume       210.91919
_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
  In1 In 0.13193 0.86807 0.75000 1.00000
  In2 In 0.86807 0.13193 0.25000 1.00000
  Hg1 Hg 0.59564 0.40436 0.75000 1.00000
  Hg2 Hg 0.40436 0.59564 0.25000 1.00000
  H1 H 0.91508 0.40977 0.24561 1.00000
  H2 H 0.59023 0.08492 0.25439 1.00000
  H3 H 0.08492 0.59023 0.75439 1.00000
  H4 H 0.40977 0.91508 0.74561 1.00000
  H5 H 0.23217 0.22144 0.20934 1.00000
  H6 H 0.77856 0.76783 0.29066 1.00000
  H7 H 0.76783 0.77856 0.79066 1.00000
  H8 H 0.22144 0.23217 0.70934 1.00000
  H9 H 0.10583 0.50776 0.29943 1.00000
  H10 H 0.49224 0.89417 0.20057 1.00000
  H11 H 0.89417 0.49224 0.70057 1.00000
  H12 H 0.50776 0.10583 0.79943 1.00000
  Rh1 Rh 0.28689 0.02695 0.02738 1.00000
  Rh2 Rh 0.97305 0.71311 0.47262 1.00000
  Rh3 Rh 0.71311 0.97305 0.97262 1.00000
  Rh4 Rh 0.02695 0.28689 0.52738 1.00000
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