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Ce3Si4Rh7

Alexandria ALEX

Alex-ID: agm005697002 · Space group: C2/m (#12)

Basic Information

Formula
Ce3Si4Rh7
Alex-ID
agm005697002
Elements
3
Sites
14
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.74
ų
Cell a
4.0093
Å
Cell b
7.9561
Å
Cell c
8.2158
Å
α angle
70.79
°
β angle
75.88
°
γ angle
75.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Si4Rh7
Ce
3.00 · 21.4%
Si
4.00 · 28.6%
Rh
7.00 · 50.0%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
-0.9763
eV/atom
Corrected total energy
-104.6215
eV
Raw total energy
-104.6215
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
12.0650
Total magnetisation
0.5697
μB

Additional Information

Prototype ID

A3B4C7_8_spg12

Decomposition

Ce4Si9Rh13 CeSiRh2

Computed at

2023-06-29 18:01:42.006820

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: agm005697002).

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 agm005697002
data_agm005697002
_cell_length_a     4.00926
_cell_length_b     7.95612
_cell_length_c     8.21578
_cell_angle_alpha  70.78523
_cell_angle_beta   75.87742
_cell_angle_gamma  75.40643
_cell_volume       235.73511
_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 0.33033 0.17432 0.16502 1.00000
  Ce2 Ce 0.66967 0.82568 0.83498 1.00000
  Ce3 Ce 0.00000 0.50000 0.50000 1.00000
  Si1 Si 0.66478 0.45110 0.21934 1.00000
  Si2 Si 0.33522 0.54890 0.78066 1.00000
  Si3 Si 0.88535 0.88804 0.34126 1.00000
  Si4 Si 0.11465 0.11196 0.65874 1.00000
  Rh1 Rh 0.30216 0.84530 0.55037 1.00000
  Rh2 Rh 0.49742 0.23435 0.77082 1.00000
  Rh3 Rh 0.83504 0.40540 0.92453 1.00000
  Rh4 Rh 0.69784 0.15470 0.44963 1.00000
  Rh5 Rh 0.16496 0.59460 0.07547 1.00000
  Rh6 Rh 0.00000 0.00000 0.00000 1.00000
  Rh7 Rh 0.50258 0.76565 0.22918 1.00000
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