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Ce8SiRu4

Alexandria ALEX

Alex-ID: agm097989247 · Space group: C2/m (#12)

Basic Information

Formula
Ce8SiRu4
Alex-ID
agm097989247
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
314.05
ų
Cell a
4.6028
Å
Cell b
8.7719
Å
Cell c
8.7718
Å
α angle
65.53
°
β angle
79.07
°
γ angle
79.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce8SiRu4
Ce
8.00 · 61.5%
Si
1.00 · 7.7%
Ru
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.2458
eV/atom
Corrected total energy
-93.1925
eV
Raw total energy
-93.1925
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
30.4250
Total magnetisation
4.8111
μB

Additional Information

Prototype ID

AB4C8_1886_spg5

Decomposition

CeSiRu Ce16Ru9 Ce

Computed at

2025-06-19 00:50:28

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: agm097989247).

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 agm097989247
data_agm097989247
_cell_length_a     4.60280
_cell_length_b     8.77190
_cell_length_c     8.77182
_cell_angle_alpha  65.52874
_cell_angle_beta   79.06997
_cell_angle_gamma  79.06688
_cell_volume       314.04562
_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 0.23921 0.19714 0.19715 1.00000
  Ce2 Ce 0.28399 0.64680 0.13647 1.00000
  Ce3 Ce 0.33107 0.62161 0.62159 1.00000
  Ce4 Ce 0.28403 0.13647 0.64679 1.00000
  Ce5 Ce 0.71597 0.86353 0.35321 1.00000
  Ce6 Ce 0.66893 0.37839 0.37841 1.00000
  Ce7 Ce 0.71601 0.35320 0.86353 1.00000
  Ce8 Ce 0.76079 0.80286 0.80285 1.00000
  Si1 Si 0.50000 0.00000 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.50000 0.00000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
  Ru4 Ru 0.00000 0.00000 0.50000 1.00000
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