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Ce2Si4IrRu3

Alexandria ALEX

Alex-ID: agm034264998 · Space group: P-4m2 (#115)

Basic Information

Formula
Ce2Si4IrRu3
Alex-ID
agm034264998
Elements
4
Sites
10
Space group
P-4m2 (#115)
Crystal system
tetragonal
Volume
171.25
ų
Cell a
4.1802
Å
Cell b
4.1802
Å
Cell c
9.8000
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce2Si4IrRu3
Ce
2.00 · 20.0%
Si
4.00 · 40.0%
Ir
1.00 · 10.0%
Ru
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0002
eV/atom
Formation energy
-0.9390
eV/atom
Corrected total energy
-79.6384
eV
Raw total energy
-79.6384
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.7673
Total magnetisation
1.0290
μB

Additional Information

Prototype ID

AB2C3D4_8_spg115

Decomposition

CeSi2IrRu Ce(SiRu)2

Computed at

2025-01-29 09:03:54

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: agm034264998).

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 agm034264998
data_agm034264998
_cell_length_a     4.18021
_cell_length_b     4.18021
_cell_length_c     9.79999
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.24634
_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 0.00000 0.24607 1.00000
  Ce2 Ce 0.00000 0.50000 0.75393 1.00000
  Si1 Si 0.00000 0.50000 0.37744 1.00000
  Si2 Si 0.50000 0.00000 0.88159 1.00000
  Si3 Si 0.50000 0.00000 0.62256 1.00000
  Si4 Si 0.00000 0.50000 0.11841 1.00000
  Ir1 Ir 0.50000 0.50000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.50000 0.50000 0.00000 1.00000
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