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Ce(SiRh3)2

Alexandria ALEX

Alex-ID: agm003497296 · Space group: Fd-3m (#227)

Basic Information

Formula
Ce(SiRh3)2
Alex-ID
agm003497296
Elements
3
Sites
18
Space group
Fd-3m (#227)
Crystal system
cubic
Volume
318.43
ų
Cell a
7.6650
Å
Cell b
7.6650
Å
Cell c
7.6650
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce(SiRh3)2
Ce
2.00 · 11.1%
Si
4.00 · 22.2%
Rh
12.00 · 66.7%

Energy & Stability

Energy above hull
0.4654
eV/atom
Formation energy
-0.3195
eV/atom
Corrected total energy
-127.5280
eV
Raw total energy
-127.5280
eV

Electronic Structure

Indirect band gap
0.0116
eV
Direct band gap
0.0116
eV
DOS at Fermi level
8.2328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1476_spg227

Decomposition

Ce4SiRh12 CeRh7 Ce2Si7Rh15

Computed at

2022-03-10 20:50:31.459557

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: agm003497296).

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 agm003497296
data_agm003497296
_cell_length_a     7.66498
_cell_length_b     7.66498
_cell_length_c     7.66498
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       318.43245
_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 0.50000 0.50000 0.50000 1.00000
  Ce2 Ce 0.75000 0.75000 0.75000 1.00000
  Si1 Si 0.12500 0.12500 0.12500 1.00000
  Si2 Si 0.12500 0.62500 0.12500 1.00000
  Si3 Si 0.12500 0.12500 0.62500 1.00000
  Si4 Si 0.62500 0.12500 0.12500 1.00000
  Rh1 Rh 0.25446 0.25446 0.74554 1.00000
  Rh2 Rh 0.74554 0.74554 0.25446 1.00000
  Rh3 Rh 0.25446 0.74554 0.25446 1.00000
  Rh4 Rh 0.25446 0.74554 0.74554 1.00000
  Rh5 Rh 0.50446 0.50446 0.99554 1.00000
  Rh6 Rh 0.50446 0.99554 0.99554 1.00000
  Rh7 Rh 0.74554 0.25446 0.74554 1.00000
  Rh8 Rh 0.99554 0.99554 0.50446 1.00000
  Rh9 Rh 0.50446 0.99554 0.50446 1.00000
  Rh10 Rh 0.99554 0.50446 0.50446 1.00000
  Rh11 Rh 0.74554 0.25446 0.25446 1.00000
  Rh12 Rh 0.99554 0.50446 0.99554 1.00000
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