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Si(HRh)2

Alexandria ALEX

Alex-ID: agm007455591 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Si(HRh)2
Alex-ID
agm007455591
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
99.06
ų
Cell a
4.6734
Å
Cell b
4.6734
Å
Cell c
7.5817
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si(HRh)2
Si
2.00 · 20.0%
H
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1461
eV/atom
Formation energy
-0.3032
eV/atom
Corrected total energy
-56.2431
eV
Raw total energy
-56.2431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0758
eV
DOS at Fermi level
2.6896
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_201_spg63

Decomposition

SiH20 H8Rh3 Si2Rh3

Computed at

2024-03-15 16:00:48.748370

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: agm007455591).

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 agm007455591
data_agm007455591
_cell_length_a     4.67342
_cell_length_b     4.67342
_cell_length_c     7.58174
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.25876
_cell_volume       99.05729
_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
  Si1 Si 0.06032 0.93968 0.75000 1.00000
  Si2 Si 0.93968 0.06032 0.25000 1.00000
  H1 H 0.31658 0.68342 0.89875 1.00000
  H2 H 0.68342 0.31658 0.10125 1.00000
  H3 H 0.31658 0.68342 0.60125 1.00000
  H4 H 0.68342 0.31658 0.39875 1.00000
  Rh1 Rh 0.77547 0.22453 0.75000 1.00000
  Rh2 Rh 0.22453 0.77547 0.25000 1.00000
  Rh3 Rh 0.50000 0.50000 0.00000 1.00000
  Rh4 Rh 0.50000 0.50000 0.50000 1.00000
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