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SiRh3

Alexandria ALEX

Alex-ID: agm002188043 · Space group: I4/mcm (#140)

Basic Information

Formula
SiRh3
Alex-ID
agm002188043
Elements
2
Sites
8
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
109.70
ų
Cell a
5.4576
Å
Cell b
5.4577
Å
Cell c
5.4577
Å
α angle
85.23
°
β angle
122.79
°
γ angle
122.79
°

Composition

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

Energy & Stability

Energy above hull
0.0443
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-58.9413
eV
Raw total energy
-58.9413
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
4.6813
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_8_spg74

Decomposition

SiRh2 Rh

Computed at

2018-06-01 00:34:10

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: agm002188043).

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 agm002188043
data_agm002188043
_cell_length_a     5.45761
_cell_length_b     5.45766
_cell_length_c     5.45766
_cell_angle_alpha  85.23248
_cell_angle_beta   122.78723
_cell_angle_gamma  122.78723
_cell_volume       109.69509
_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 0.00083 0.25044 0.25044 1.00000
  Si2 Si 0.99917 0.74956 0.74956 1.00000
  Rh1 Rh 0.50000 0.74931 0.25069 1.00000
  Rh2 Rh 0.50000 0.25069 0.74931 1.00000
  Rh3 Rh 1.00000 0.81592 0.18408 1.00000
  Rh4 Rh 0.00000 0.18408 0.81592 1.00000
  Rh5 Rh 0.63166 0.31525 0.31525 1.00000
  Rh6 Rh 0.36834 0.68475 0.68475 1.00000
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