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Ce6IrRu2I3

Alexandria ALEX

Alex-ID: agm004628014 · Space group: C2/m (#12)

Basic Information

Formula
Ce6IrRu2I3
Alex-ID
agm004628014
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
351.84
ų
Cell a
7.1306
Å
Cell b
7.1306
Å
Cell c
8.3361
Å
α angle
98.19
°
β angle
98.19
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce6IrRu2I3
Ce
6.00 · 50.0%
Ir
1.00 · 8.3%
Ru
2.00 · 16.7%
I
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0193
eV/atom
Formation energy
-0.7538
eV/atom
Corrected total energy
-76.7124
eV
Raw total energy
-76.7124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
33.4156
Total magnetisation
4.3049
μB

Additional Information

Prototype ID

AB2C3D6_221_spg12

Decomposition

Ce4Ru3 Ce16Ru9 Ce3IrI3

Computed at

2022-06-29 00:11:57.597241

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: agm004628014).

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 agm004628014
data_agm004628014
_cell_length_a     7.13065
_cell_length_b     7.13065
_cell_length_c     8.33610
_cell_angle_alpha  98.19472
_cell_angle_beta   98.19472
_cell_angle_gamma  120.00013
_cell_volume       351.84006
_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 0.93833 0.60136 0.81505 1.00000
  Ce2 Ce 0.72459 0.72459 0.18482 1.00000
  Ce3 Ce 0.06167 0.39864 0.18495 1.00000
  Ce4 Ce 0.60136 0.93833 0.81505 1.00000
  Ce5 Ce 0.27541 0.27541 0.81518 1.00000
  Ce6 Ce 0.39864 0.06167 0.18495 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.33333 0.66667 0.00000 1.00000
  Ru2 Ru 0.66667 0.33333 0.00000 1.00000
  I1 I 0.16659 0.83341 0.50000 1.00000
  I2 I 0.83341 0.16659 0.50000 1.00000
  I3 I 0.50000 0.50000 0.50000 1.00000
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