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Ce4SiRu2

Alexandria ALEX

Alex-ID: agm003458038 · Space group: Fdd2 (#43)

Basic Information

Formula
Ce4SiRu2
Alex-ID
agm003458038
Elements
3
Sites
14
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
327.14
ų
Cell a
7.5852
Å
Cell b
7.5882
Å
Cell c
7.4781
Å
α angle
107.09
°
β angle
107.05
°
γ angle
114.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4SiRu2
Ce
8.00 · 57.1%
Si
2.00 · 14.3%
Ru
4.00 · 28.6%

Energy & Stability

Energy above hull
0.1082
eV/atom
Formation energy
-0.3716
eV/atom
Corrected total energy
-100.6228
eV
Raw total energy
-100.6228
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0007
eV
DOS at Fermi level
28.3884
Total magnetisation
1.6752
μB

Additional Information

Prototype ID

AB2C4_39_spg122

Decomposition

CeSiRu Ce16Ru9 Ce

Computed at

2022-02-19 23:32:06.104114

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: agm003458038).

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 agm003458038
data_agm003458038
_cell_length_a     7.58517
_cell_length_b     7.58817
_cell_length_c     7.47808
_cell_angle_alpha  107.08607
_cell_angle_beta   107.04935
_cell_angle_gamma  114.91412
_cell_volume       327.14117
_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 0.98402 0.25309 0.36450 1.00000
  Ce2 Ce 0.39230 0.50679 0.25308 1.00000
  Ce3 Ce 0.88866 0.61951 0.63555 1.00000
  Ce4 Ce 0.75720 0.14295 0.75387 1.00000
  Ce5 Ce 0.38948 0.00367 0.24652 1.00000
  Ce6 Ce 0.25356 0.13905 0.74658 1.00000
  Ce7 Ce 0.50334 0.73380 0.86409 1.00000
  Ce8 Ce 0.86991 0.63937 0.13599 1.00000
  Si1 Si 0.25679 0.75667 0.50008 1.00000
  Si2 Si 0.00673 0.00663 0.99999 1.00000
  Ru1 Ru 0.47081 0.37189 0.61848 1.00000
  Ru2 Ru 0.75317 0.85218 0.38113 1.00000
  Ru3 Ru 0.62193 0.22096 0.11864 1.00000
  Ru4 Ru 0.10210 0.50343 0.88149 1.00000
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