Ce2ZrI9
Alexandria ALEXAlex-ID: agm071536962 · Space group: P4_332 (#212)
Basic Information
Formula
Ce2ZrI9
Alex-ID
agm071536962
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,634.61
ų
Cell a
13.8114
Å
Cell b
13.8114
Å
Cell c
13.8114
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
Ce2ZrI9
Ce
8.00 · 16.7%
Zr
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0465
eV/atom
Formation energy
-1.1751
eV/atom
Corrected total energy
-193.8718
eV
Raw total energy
-193.8718
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
69.4737
Total magnetisation
11.3563
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
CeI3 ZrI3
Computed at
2024-09-13 00:30:52.993472
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: agm071536962).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071536962
data_agm071536962
_cell_length_a 13.81143
_cell_length_b 13.81143
_cell_length_c 13.81143
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2634.60815
_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 0.77996 0.77996 0.77996 1.00000
Ce2 Ce 0.72004 0.22004 0.27996 1.00000
Ce3 Ce 0.22004 0.27996 0.72004 1.00000
Ce4 Ce 0.27996 0.72004 0.22004 1.00000
Ce5 Ce 0.02996 0.52996 0.97004 1.00000
Ce6 Ce 0.47004 0.47004 0.47004 1.00000
Ce7 Ce 0.52996 0.97004 0.02996 1.00000
Ce8 Ce 0.97004 0.02996 0.52996 1.00000
Zr1 Zr 0.62500 0.62500 0.62500 1.00000
Zr2 Zr 0.87500 0.37500 0.12500 1.00000
Zr3 Zr 0.37500 0.12500 0.87500 1.00000
Zr4 Zr 0.12500 0.87500 0.37500 1.00000
I1 I 0.12222 0.66306 0.37533 1.00000
I2 I 0.37778 0.33694 0.87533 1.00000
I3 I 0.87778 0.16306 0.12467 1.00000
I4 I 0.62222 0.83694 0.62467 1.00000
I5 I 0.37533 0.12222 0.66306 1.00000
I6 I 0.87533 0.37778 0.33694 1.00000
I7 I 0.12467 0.87778 0.16306 1.00000
I8 I 0.62467 0.62222 0.83694 1.00000
I9 I 0.66306 0.37533 0.12222 1.00000
I10 I 0.33694 0.87533 0.37778 1.00000
I11 I 0.16306 0.12467 0.87778 1.00000
I12 I 0.83694 0.62467 0.62222 1.00000
I13 I 0.91306 0.87222 0.37467 1.00000
I14 I 0.58694 0.12778 0.87467 1.00000
I15 I 0.41306 0.62778 0.62533 1.00000
I16 I 0.08694 0.37222 0.12533 1.00000
I17 I 0.37222 0.12533 0.08694 1.00000
I18 I 0.62778 0.62533 0.41306 1.00000
I19 I 0.12778 0.87467 0.58694 1.00000
I20 I 0.87222 0.37467 0.91306 1.00000
I21 I 0.62533 0.41306 0.62778 1.00000
I22 I 0.12533 0.08694 0.37222 1.00000
I23 I 0.37467 0.91306 0.87222 1.00000
I24 I 0.87467 0.58694 0.12778 1.00000
I25 I 0.62500 0.01696 0.23304 1.00000
I26 I 0.87500 0.98304 0.73304 1.00000
I27 I 0.37500 0.51696 0.26696 1.00000
I28 I 0.12500 0.48304 0.76696 1.00000
I29 I 0.23304 0.62500 0.01696 1.00000
I30 I 0.73304 0.87500 0.98304 1.00000
I31 I 0.26696 0.37500 0.51696 1.00000
I32 I 0.76696 0.12500 0.48304 1.00000
I33 I 0.01696 0.23304 0.62500 1.00000
I34 I 0.98304 0.73304 0.87500 1.00000
I35 I 0.51696 0.26696 0.37500 1.00000
I36 I 0.48304 0.76696 0.12500 1.00000
