ZrU2I9
Alexandria ALEXAlex-ID: agm071552457 · Space group: P4_332 (#212)
Basic Information
Formula
ZrU2I9
Alex-ID
agm071552457
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,514.16
ų
Cell a
13.5977
Å
Cell b
13.5977
Å
Cell c
13.5977
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
ZrU2I9
Zr
4.00 · 8.3%
U
8.00 · 16.7%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0320
eV/atom
Formation energy
-0.8310
eV/atom
Corrected total energy
-220.1909
eV
Raw total energy
-220.1909
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
93.7026
Total magnetisation
20.0780
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
ZrI3 UI3
Computed at
2024-09-10 19:55:23.658852
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: agm071552457).
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 agm071552457
data_agm071552457
_cell_length_a 13.59766
_cell_length_b 13.59766
_cell_length_c 13.59766
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2514.16005
_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
Zr1 Zr 0.12500 0.12500 0.12500 1.00000
Zr2 Zr 0.37500 0.87500 0.62500 1.00000
Zr3 Zr 0.87500 0.62500 0.37500 1.00000
Zr4 Zr 0.62500 0.37500 0.87500 1.00000
U1 U 0.27158 0.27158 0.27158 1.00000
U2 U 0.22842 0.72842 0.77158 1.00000
U3 U 0.72842 0.77158 0.22842 1.00000
U4 U 0.77158 0.22842 0.72842 1.00000
U5 U 0.52158 0.02158 0.47842 1.00000
U6 U 0.97842 0.97842 0.97842 1.00000
U7 U 0.02158 0.47842 0.52158 1.00000
U8 U 0.47842 0.52158 0.02158 1.00000
I1 I 0.61733 0.15884 0.87597 1.00000
I2 I 0.88267 0.84116 0.37597 1.00000
I3 I 0.38267 0.65884 0.62403 1.00000
I4 I 0.11733 0.34116 0.12403 1.00000
I5 I 0.87597 0.61733 0.15884 1.00000
I6 I 0.37597 0.88267 0.84116 1.00000
I7 I 0.62403 0.38267 0.65884 1.00000
I8 I 0.12403 0.11733 0.34116 1.00000
I9 I 0.15884 0.87597 0.61733 1.00000
I10 I 0.84116 0.37597 0.88267 1.00000
I11 I 0.65884 0.62403 0.38267 1.00000
I12 I 0.34116 0.12403 0.11733 1.00000
I13 I 0.40884 0.36733 0.87403 1.00000
I14 I 0.09116 0.63267 0.37403 1.00000
I15 I 0.90884 0.13267 0.12597 1.00000
I16 I 0.59116 0.86733 0.62597 1.00000
I17 I 0.86733 0.62597 0.59116 1.00000
I18 I 0.13267 0.12597 0.90884 1.00000
I19 I 0.63267 0.37403 0.09116 1.00000
I20 I 0.36733 0.87403 0.40884 1.00000
I21 I 0.12597 0.90884 0.13267 1.00000
I22 I 0.62597 0.59116 0.86733 1.00000
I23 I 0.87403 0.40884 0.36733 1.00000
I24 I 0.37403 0.09116 0.63267 1.00000
I25 I 0.12500 0.52773 0.72227 1.00000
I26 I 0.37500 0.47227 0.22227 1.00000
I27 I 0.87500 0.02773 0.77773 1.00000
I28 I 0.62500 0.97227 0.27773 1.00000
I29 I 0.72227 0.12500 0.52773 1.00000
I30 I 0.22227 0.37500 0.47227 1.00000
I31 I 0.77773 0.87500 0.02773 1.00000
I32 I 0.27773 0.62500 0.97227 1.00000
I33 I 0.52773 0.72227 0.12500 1.00000
I34 I 0.47227 0.22227 0.37500 1.00000
I35 I 0.02773 0.77773 0.87500 1.00000
I36 I 0.97227 0.27773 0.62500 1.00000
