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Ce4SiRh2

Alexandria ALEX

Alex-ID: agm003458075 · Space group: I-42d (#122)

Basic Information

Formula
Ce4SiRh2
Alex-ID
agm003458075
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
331.06
ų
Cell a
7.5460
Å
Cell b
7.5461
Å
Cell c
7.5820
Å
α angle
106.93
°
β angle
106.93
°
γ angle
114.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiRh2
Ce
8.00 · 57.1%
Si
2.00 · 14.3%
Rh
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0841
eV/atom
Formation energy
-0.5762
eV/atom
Corrected total energy
-95.7896
eV
Raw total energy
-95.7896
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0085
eV
DOS at Fermi level
33.7085
Total magnetisation
4.1596
μB

Additional Information

Prototype ID

AB2C4_1137_spg122

Decomposition

Ce5Si3 Ce CeRh

Computed at

2022-02-19 23:30:04.349737

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: agm003458075).

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 agm003458075
data_agm003458075
_cell_length_a     7.54604
_cell_length_b     7.54607
_cell_length_c     7.58197
_cell_angle_alpha  106.93376
_cell_angle_beta   106.93466
_cell_angle_gamma  114.49931
_cell_volume       331.06118
_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 0.00142 0.25175 0.37892 1.00000
  Ce2 Ce 0.38042 0.49766 0.25198 1.00000
  Ce3 Ce 0.87284 0.62252 0.62108 1.00000
  Ce4 Ce 0.74749 0.12991 0.75168 1.00000
  Ce5 Ce 0.37823 0.99582 0.24834 1.00000
  Ce6 Ce 0.24567 0.12842 0.74800 1.00000
  Ce7 Ce 0.50151 0.75152 0.87917 1.00000
  Ce8 Ce 0.87238 0.62235 0.12084 1.00000
  Si1 Si 0.25029 0.75028 0.50000 1.00000
  Si2 Si 0.00033 0.00034 0.00001 1.00000
  Rh1 Rh 0.49477 0.37392 0.61883 1.00000
  Rh2 Rh 0.75508 0.87593 0.38116 1.00000
  Rh3 Rh 0.62362 0.24462 0.11866 1.00000
  Rh4 Rh 0.12594 0.50496 0.88134 1.00000
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