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Ce4Si5Rh9

Alexandria ALEX

Alex-ID: agm008568482 · Space group: R-3m (#166)

Basic Information

Formula
Ce4Si5Rh9
Alex-ID
agm008568482
Elements
3
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
303.36
ų
Cell a
11.7025
Å
Cell b
11.7025
Å
Cell c
11.7025
Å
α angle
27.59
°
β angle
27.59
°
γ angle
27.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Si5Rh9
Ce
4.00 · 22.2%
Si
5.00 · 27.8%
Rh
9.00 · 50.0%

Energy & Stability

Energy above hull
0.0371
eV/atom
Formation energy
-0.9779
eV/atom
Corrected total energy
-134.6160
eV
Raw total energy
-134.6160
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.0528
Total magnetisation
2.2217
μB

Additional Information

Prototype ID

A4B5C9_3_spg166

Decomposition

Ce4Si9Rh13 CeSiRh2

Computed at

2024-10-26 05:38:42.247860

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: agm008568482).

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 agm008568482
data_agm008568482
_cell_length_a     11.70252
_cell_length_b     11.70252
_cell_length_c     11.70252
_cell_angle_alpha  27.58538
_cell_angle_beta   27.58538
_cell_angle_gamma  27.58538
_cell_volume       303.36255
_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
  Ce1 Ce 0.05321 0.05321 0.05321 1.00000
  Ce2 Ce 0.94679 0.94679 0.94679 1.00000
  Ce3 Ce 0.14669 0.14669 0.14669 1.00000
  Ce4 Ce 0.85331 0.85331 0.85331 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Si2 Si 0.27854 0.27854 0.27854 1.00000
  Si3 Si 0.72146 0.72146 0.72146 1.00000
  Si4 Si 0.38803 0.38803 0.38803 1.00000
  Si5 Si 0.61197 0.61197 0.61197 1.00000
  Rh1 Rh 0.50000 0.50000 0.00000 1.00000
  Rh2 Rh 0.00000 0.50000 0.50000 1.00000
  Rh3 Rh 0.50000 0.00000 0.50000 1.00000
  Rh4 Rh 0.60862 0.10784 0.60862 1.00000
  Rh5 Rh 0.60862 0.60862 0.10784 1.00000
  Rh6 Rh 0.10784 0.60862 0.60862 1.00000
  Rh7 Rh 0.39138 0.89216 0.39138 1.00000
  Rh8 Rh 0.89216 0.39138 0.39138 1.00000
  Rh9 Rh 0.39138 0.39138 0.89216 1.00000
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