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Y(SiRh3)3

Alexandria ALEX

Alex-ID: agm006014575 · Space group: C2/m (#12)

Basic Information

Formula
Y(SiRh3)3
Alex-ID
agm006014575
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
192.56
ų
Cell a
5.0679
Å
Cell b
6.2891
Å
Cell c
6.8631
Å
α angle
83.20
°
β angle
68.33
°
γ angle
71.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y(SiRh3)3
Y
1.00 · 7.7%
Si
3.00 · 23.1%
Rh
9.00 · 69.2%

Energy & Stability

Energy above hull
0.1237
eV/atom
Formation energy
-0.5717
eV/atom
Corrected total energy
-96.3271
eV
Raw total energy
-96.3270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
11.6078
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C9_320_spg12

Decomposition

YRh3 Y2Si7Rh12 Rh

Computed at

2023-08-10 08:24:09.556669

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: agm006014575).

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 agm006014575
data_agm006014575
_cell_length_a     5.06793
_cell_length_b     6.28911
_cell_length_c     6.86307
_cell_angle_alpha  83.20274
_cell_angle_beta   68.33265
_cell_angle_gamma  71.30318
_cell_volume       192.56131
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Si2 Si 0.00000 0.00000 0.50000 1.00000
  Si3 Si 0.50000 0.00000 0.50000 1.00000
  Rh1 Rh 0.70559 0.77400 0.77576 1.00000
  Rh2 Rh 0.29441 0.22600 0.22424 1.00000
  Rh3 Rh 0.51865 0.22600 0.77576 1.00000
  Rh4 Rh 0.48135 0.77400 0.22424 1.00000
  Rh5 Rh 0.68777 0.32375 0.36005 1.00000
  Rh6 Rh 0.31223 0.67625 0.63995 1.00000
  Rh7 Rh 0.95218 0.67625 0.36005 1.00000
  Rh8 Rh 0.04782 0.32375 0.63995 1.00000
  Rh9 Rh 0.00000 0.50000 0.00000 1.00000
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