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Ce7IrI12

Alexandria ALEX

Alex-ID: agm005778260 · Space group: R-3 (#148)

Basic Information

Formula
Ce7IrI12
Alex-ID
agm005778260
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
822.53
ų
Cell a
10.0132
Å
Cell b
10.0132
Å
Cell c
10.0132
Å
α angle
107.58
°
β angle
107.58
°
γ angle
107.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce7IrI12
Ce
7.00 · 35.0%
Ir
1.00 · 5.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0119
eV/atom
Formation energy
-1.2037
eV/atom
Corrected total energy
-93.0730
eV
Raw total energy
-93.0730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0013
eV
DOS at Fermi level
57.5297
Total magnetisation
8.6967
μB

Additional Information

Prototype ID

AB7C12_6_spg148

Decomposition

Ce2I5 Ce3IrI3 CeI2

Computed at

2023-07-15 20:33:14.553788

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: agm005778260).

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 agm005778260
data_agm005778260
_cell_length_a     10.01318
_cell_length_b     10.01318
_cell_length_c     10.01318
_cell_angle_alpha  107.57968
_cell_angle_beta   107.57968
_cell_angle_gamma  107.57969
_cell_volume       822.52793
_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 0.96639 0.69033 0.89294 1.00000
  Ce2 Ce 0.30967 0.10706 0.03361 1.00000
  Ce3 Ce 0.10706 0.03361 0.30967 1.00000
  Ce4 Ce 0.50000 0.50000 0.50000 1.00000
  Ce5 Ce 0.89294 0.96639 0.69033 1.00000
  Ce6 Ce 0.69033 0.89294 0.96639 1.00000
  Ce7 Ce 0.03361 0.30967 0.10706 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
  I1 I 0.92597 0.31818 0.77386 1.00000
  I2 I 0.68182 0.22614 0.07403 1.00000
  I3 I 0.47365 0.15394 0.38967 1.00000
  I4 I 0.84606 0.61033 0.52635 1.00000
  I5 I 0.22614 0.07403 0.68182 1.00000
  I6 I 0.61033 0.52635 0.84606 1.00000
  I7 I 0.38967 0.47365 0.15394 1.00000
  I8 I 0.77386 0.92597 0.31818 1.00000
  I9 I 0.15394 0.38967 0.47365 1.00000
  I10 I 0.52635 0.84606 0.61033 1.00000
  I11 I 0.31818 0.77386 0.92597 1.00000
  I12 I 0.07403 0.68182 0.22614 1.00000
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