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Ce4Ir2I3

Alexandria ALEX

Alex-ID: agm005694047 · Space group: P-3m1 (#164)

Basic Information

Formula
Ce4Ir2I3
Alex-ID
agm005694047
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
292.50
ų
Cell a
4.1657
Å
Cell b
4.1657
Å
Cell c
19.4633
Å
α angle
90.05
°
β angle
89.95
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Ir2I3
Ce
4.00 · 44.4%
Ir
2.00 · 22.2%
I
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0088
eV/atom
Formation energy
-1.0069
eV/atom
Corrected total energy
-55.1696
eV
Raw total energy
-55.1696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
22.5986
Total magnetisation
3.2571
μB

Additional Information

Prototype ID

A2B3C4_352_spg164

Decomposition

Ce3IrI3 CeIr

Computed at

2023-06-27 04:57:51.525026

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: agm005694047).

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 agm005694047
data_agm005694047
_cell_length_a     4.16573
_cell_length_b     4.16573
_cell_length_c     19.46334
_cell_angle_alpha  90.04537
_cell_angle_beta   89.95461
_cell_angle_gamma  120.00032
_cell_volume       292.50131
_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 0.33369 0.66631 0.87058 1.00000
  Ce2 Ce 0.99924 0.00076 0.28487 1.00000
  Ce3 Ce 0.00076 0.99924 0.71513 1.00000
  Ce4 Ce 0.66631 0.33369 0.12942 1.00000
  Ir1 Ir 0.66722 0.33278 0.79596 1.00000
  Ir2 Ir 0.33278 0.66722 0.20404 1.00000
  I1 I 0.66564 0.33436 0.39869 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.33436 0.66564 0.60131 1.00000
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