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SiRh3

Alexandria ALEX

Alex-ID: agm005488905 · Space group: Cmcm (#63)

Basic Information

Formula
SiRh3
Alex-ID
agm005488905
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
120.45
ų
Cell a
5.5349
Å
Cell b
5.5349
Å
Cell c
3.9361
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiRh3
Si
2.00 · 25.0%
Rh
6.00 · 75.0%

Energy & Stability

Energy above hull
0.3954
eV/atom
Formation energy
-0.1472
eV/atom
Corrected total energy
-56.1325
eV
Raw total energy
-56.1325
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.2604
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1000_spg63

Decomposition

SiRh2 Rh

Computed at

2023-03-19 04:26:14.411916

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: agm005488905).

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 agm005488905
data_agm005488905
_cell_length_a     5.53493
_cell_length_b     5.53493
_cell_length_c     3.93610
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.71358
_cell_volume       120.44919
_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 0.61089 0.61089 0.25000 1.00000
  Si2 Si 0.38911 0.38911 0.75000 1.00000
  Rh1 Rh 0.09252 0.09252 0.75000 1.00000
  Rh2 Rh 0.90748 0.90748 0.25000 1.00000
  Rh3 Rh 0.82165 0.47073 0.75000 1.00000
  Rh4 Rh 0.17835 0.52927 0.25000 1.00000
  Rh5 Rh 0.47073 0.82165 0.75000 1.00000
  Rh6 Rh 0.52927 0.17835 0.25000 1.00000
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