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Y3Si8Rh3

Alexandria ALEX

Alex-ID: agm005686107 · Space group: C2/m (#12)

Basic Information

Formula
Y3Si8Rh3
Alex-ID
agm005686107
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
233.43
ų
Cell a
4.1481
Å
Cell b
7.7164
Å
Cell c
8.4874
Å
α angle
64.42
°
β angle
75.86
°
γ angle
74.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y3Si8Rh3
Y
3.00 · 21.4%
Si
8.00 · 57.1%
Rh
3.00 · 21.4%

Energy & Stability

Energy above hull
0.1314
eV/atom
Formation energy
-0.7077
eV/atom
Corrected total energy
-94.7354
eV
Raw total energy
-94.7354
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0230
eV
DOS at Fermi level
5.5595
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C8_19_spg12

Decomposition

Y5(Si7Rh2)2 Y10Si17 Y2Si5Rh3

Computed at

2023-06-30 23:35:46.477439

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: agm005686107).

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 agm005686107
data_agm005686107
_cell_length_a     4.14808
_cell_length_b     7.71638
_cell_length_c     8.48737
_cell_angle_alpha  64.41641
_cell_angle_beta   75.85553
_cell_angle_gamma  74.40810
_cell_volume       233.42514
_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
  Y1 Y 0.29765 0.75651 0.64819 1.00000
  Y2 Y 0.70235 0.24349 0.35181 1.00000
  Y3 Y 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.11169 0.15087 0.62574 1.00000
  Si2 Si 0.88831 0.84913 0.37426 1.00000
  Si3 Si 0.86351 0.43203 0.84094 1.00000
  Si4 Si 0.13649 0.56797 0.15906 1.00000
  Si5 Si 0.51745 0.67592 0.28917 1.00000
  Si6 Si 0.48255 0.32408 0.71083 1.00000
  Si7 Si 0.36385 0.02262 0.24968 1.00000
  Si8 Si 0.63615 0.97738 0.75032 1.00000
  Rh1 Rh 0.00000 0.50000 0.50000 1.00000
  Rh2 Rh 0.67774 0.65730 0.98723 1.00000
  Rh3 Rh 0.32226 0.34270 0.01277 1.00000
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