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Ce5Si2Ir

Alexandria ALEX

Alex-ID: agm047373482 · Space group: Pbam (#55)

Alexandria Database API

Basic Information

Formula
Ce5Si2Ir
Alex-ID
agm047373482
Elements
3
Sites
16
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
396.88
ų
Cell a
4.4702
Å
Cell b
7.5978
Å
Cell c
11.6857
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce5Si2Ir
Ce
10.00 · 62.5%
Si
4.00 · 25.0%
Ir
2.00 · 12.5%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.5817
eV/atom
Corrected total energy
-108.0603
eV
Raw total energy
-108.0603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
41.2759
Total magnetisation
6.6469
μB

Additional Information

Prototype ID

AB2C5_227_spg55

Decomposition

Ce5Si2Ir

Computed at

2025-01-19 07:55:00

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: agm047373482).

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 agm047373482
data_agm047373482
_cell_length_a     4.47015
_cell_length_b     7.59781
_cell_length_c     11.68567
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       396.88458
_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 0.00000 0.00000 0.00000 1.00000
  Ce3 Ce 0.00000 0.35109 0.21625 1.00000
  Ce4 Ce 0.00000 0.64891 0.78375 1.00000
  Ce5 Ce 0.00000 0.14891 0.71625 1.00000
  Ce6 Ce 0.00000 0.85109 0.28375 1.00000
  Ce7 Ce 0.50000 0.21107 0.43468 1.00000
  Ce8 Ce 0.50000 0.78893 0.56532 1.00000
  Ce9 Ce 0.50000 0.28893 0.93468 1.00000
  Ce10 Ce 0.50000 0.71107 0.06532 1.00000
  Si1 Si 0.50000 0.07878 0.17189 1.00000
  Si2 Si 0.50000 0.92122 0.82811 1.00000
  Si3 Si 0.50000 0.42122 0.67189 1.00000
  Si4 Si 0.50000 0.57878 0.32811 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.00000 0.50000 0.00000 1.00000
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