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Ce2SiRh6

Alexandria ALEX

Alex-ID: agm005752245 · Space group: Fm-3m (#225)

Basic Information

Formula
Ce2SiRh6
Alex-ID
agm005752245
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
153.42
ų
Cell a
6.0108
Å
Cell b
6.0108
Å
Cell c
6.0093
Å
α angle
59.97
°
β angle
59.97
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2SiRh6
Ce
2.00 · 22.2%
Si
1.00 · 11.1%
Rh
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0009
eV/atom
Formation energy
-0.7885
eV/atom
Corrected total energy
-68.4962
eV
Raw total energy
-68.4962
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
9.9488
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

Ce4Si9Rh13 Ce4SiRh12 CeSiRh2

Computed at

2023-07-09 14:03:49.363179

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: agm005752245).

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 agm005752245
data_agm005752245
_cell_length_a     6.01083
_cell_length_b     6.01083
_cell_length_c     6.00931
_cell_angle_alpha  59.96728
_cell_angle_beta   59.96727
_cell_angle_gamma  59.97160
_cell_volume       153.41573
_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 0.24997 0.24997 0.24989 1.00000
  Ce2 Ce 0.75003 0.75003 0.75011 1.00000
  Si1 Si 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.23078 0.23078 0.76907 1.00000
  Rh2 Rh 0.23068 0.76914 0.23080 1.00000
  Rh3 Rh 0.76932 0.23086 0.76920 1.00000
  Rh4 Rh 0.76914 0.23068 0.23080 1.00000
  Rh5 Rh 0.23086 0.76932 0.76920 1.00000
  Rh6 Rh 0.76922 0.76922 0.23093 1.00000
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