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Ce5Si5Ir2

Alexandria ALEX

Alex-ID: agm005665694 · Space group: C2/m (#12)

Basic Information

Formula
Ce5Si5Ir2
Alex-ID
agm005665694
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
258.19
ų
Cell a
4.1515
Å
Cell b
7.6905
Å
Cell c
8.7027
Å
α angle
80.28
°
β angle
76.20
°
γ angle
74.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Si5Ir2
Ce
5.00 · 41.7%
Si
5.00 · 41.7%
Ir
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0609
eV/atom
Formation energy
-0.7638
eV/atom
Corrected total energy
-83.6719
eV
Raw total energy
-83.6719
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
15.0784
Total magnetisation
0.4393
μB

Additional Information

Prototype ID

A2B5C5_19_spg12

Decomposition

Ce2Si2Ir CeSi

Computed at

2023-06-19 07:32:23.035133

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: agm005665694).

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 agm005665694
data_agm005665694
_cell_length_a     4.15147
_cell_length_b     7.69047
_cell_length_c     8.70266
_cell_angle_alpha  80.28179
_cell_angle_beta   76.20095
_cell_angle_gamma  74.34108
_cell_volume       258.18934
_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 0.00000 0.50000 0.50000 1.00000
  Ce2 Ce 0.69990 0.70227 0.89794 1.00000
  Ce3 Ce 0.37441 0.95537 0.29580 1.00000
  Ce4 Ce 0.62559 0.04463 0.70420 1.00000
  Ce5 Ce 0.30010 0.29773 0.10206 1.00000
  Si1 Si 0.69503 0.23807 0.37187 1.00000
  Si2 Si 0.93915 0.29041 0.83128 1.00000
  Si3 Si 0.06085 0.70959 0.16872 1.00000
  Si4 Si 0.30497 0.76193 0.62813 1.00000
  Si5 Si 0.00000 0.00000 0.00000 1.00000
  Ir1 Ir 0.39315 0.44960 0.76410 1.00000
  Ir2 Ir 0.60685 0.55040 0.23590 1.00000
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