U2TiI9
Alexandria ALEXAlex-ID: agm071508657 · Space group: P4_332 (#212)
Basic Information
Formula
U2TiI9
Alex-ID
agm071508657
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,444.56
ų
Cell a
13.4710
Å
Cell b
13.4710
Å
Cell c
13.4710
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2TiI9
U
8.00 · 16.7%
Ti
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0343
eV/atom
Formation energy
-0.7819
eV/atom
Corrected total energy
-215.2214
eV
Raw total energy
-215.2214
eV
Electronic Structure
Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
93.8637
Total magnetisation
20.3928
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
UI3 UTiI6
Computed at
2024-09-10 21:48:18.731036
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: agm071508657).
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 agm071508657
data_agm071508657
_cell_length_a 13.47102
_cell_length_b 13.47102
_cell_length_c 13.47102
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2444.56458
_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
U1 U 0.27115 0.27115 0.27115 1.00000
U2 U 0.22885 0.72885 0.77115 1.00000
U3 U 0.72885 0.77115 0.22885 1.00000
U4 U 0.77115 0.22885 0.72885 1.00000
U5 U 0.52115 0.02115 0.47885 1.00000
U6 U 0.97885 0.97885 0.97885 1.00000
U7 U 0.02115 0.47885 0.52115 1.00000
U8 U 0.47885 0.52115 0.02115 1.00000
Ti1 Ti 0.12500 0.12500 0.12500 1.00000
Ti2 Ti 0.37500 0.87500 0.62500 1.00000
Ti3 Ti 0.87500 0.62500 0.37500 1.00000
Ti4 Ti 0.62500 0.37500 0.87500 1.00000
I1 I 0.61784 0.16408 0.87918 1.00000
I2 I 0.88216 0.83592 0.37918 1.00000
I3 I 0.38216 0.66408 0.62082 1.00000
I4 I 0.11784 0.33592 0.12082 1.00000
I5 I 0.87918 0.61784 0.16408 1.00000
I6 I 0.37918 0.88216 0.83592 1.00000
I7 I 0.62082 0.38216 0.66408 1.00000
I8 I 0.12082 0.11784 0.33592 1.00000
I9 I 0.16408 0.87918 0.61784 1.00000
I10 I 0.83592 0.37918 0.88216 1.00000
I11 I 0.66408 0.62082 0.38216 1.00000
I12 I 0.33592 0.12082 0.11784 1.00000
I13 I 0.41408 0.36784 0.87082 1.00000
I14 I 0.08592 0.63216 0.37082 1.00000
I15 I 0.91408 0.13216 0.12918 1.00000
I16 I 0.58592 0.86784 0.62918 1.00000
I17 I 0.86784 0.62918 0.58592 1.00000
I18 I 0.13216 0.12918 0.91408 1.00000
I19 I 0.63216 0.37082 0.08592 1.00000
I20 I 0.36784 0.87082 0.41408 1.00000
I21 I 0.12918 0.91408 0.13216 1.00000
I22 I 0.62918 0.58592 0.86784 1.00000
I23 I 0.87082 0.41408 0.36784 1.00000
I24 I 0.37082 0.08592 0.63216 1.00000
I25 I 0.12500 0.52546 0.72454 1.00000
I26 I 0.37500 0.47454 0.22454 1.00000
I27 I 0.87500 0.02546 0.77546 1.00000
I28 I 0.62500 0.97454 0.27546 1.00000
I29 I 0.72454 0.12500 0.52546 1.00000
I30 I 0.22454 0.37500 0.47454 1.00000
I31 I 0.77546 0.87500 0.02546 1.00000
I32 I 0.27546 0.62500 0.97454 1.00000
I33 I 0.52546 0.72454 0.12500 1.00000
I34 I 0.47454 0.22454 0.37500 1.00000
I35 I 0.02546 0.77546 0.87500 1.00000
I36 I 0.97454 0.27546 0.62500 1.00000
