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Si8Rh

Alexandria ALEX

Alex-ID: agm005504703 · Space group: I4/mmm (#139)

Basic Information

Formula
Si8Rh
Alex-ID
agm005504703
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
127.98
ų
Cell a
5.9718
Å
Cell b
5.9718
Å
Cell c
5.9718
Å
α angle
96.62
°
β angle
96.62
°
γ angle
140.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si8Rh
Si
8.00 · 88.9%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4863
eV/atom
Formation energy
0.3013
eV/atom
Corrected total energy
-48.0239
eV
Raw total energy
-48.0239
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.7342
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB8_5_spg139

Decomposition

Si4Rh3 Si

Computed at

2023-03-19 15:25:47.964122

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: agm005504703).

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 agm005504703
data_agm005504703
_cell_length_a     5.97185
_cell_length_b     5.97185
_cell_length_c     5.97185
_cell_angle_alpha  96.62401
_cell_angle_beta   96.62401
_cell_angle_gamma  140.29045
_cell_volume       127.97989
_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 0.33737 0.66263 0.00000 1.00000
  Si2 Si 0.66263 0.33737 0.00000 1.00000
  Si3 Si 0.00000 0.33294 0.33294 1.00000
  Si4 Si 0.66263 0.66263 0.32525 1.00000
  Si5 Si 0.33294 0.00000 0.33294 1.00000
  Si6 Si 0.33737 0.33737 0.67475 1.00000
  Si7 Si 0.00000 0.66706 0.66706 1.00000
  Si8 Si 0.66706 0.00000 0.66706 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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