U2CuI9
Alexandria ALEXAlex-ID: agm071465660 · Space group: P4_332 (#212)
Basic Information
Formula
U2CuI9
Alex-ID
agm071465660
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,453.44
ų
Cell a
13.4873
Å
Cell b
13.4873
Å
Cell c
13.4873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2CuI9
U
8.00 · 16.7%
Cu
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0679
eV/atom
Formation energy
-0.6395
eV/atom
Corrected total energy
-193.4441
eV
Raw total energy
-193.4441
eV
Electronic Structure
Indirect band gap
0.0022
eV
Direct band gap
0.0022
eV
DOS at Fermi level
79.7158
Total magnetisation
15.9969
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
U(CuI3)2 UI4
Computed at
2024-09-12 21:39:19.533294
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: agm071465660).
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
|
Drag to rotate · Scroll to zoom · Right-click to pan
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm071465660
data_agm071465660
_cell_length_a 13.48731
_cell_length_b 13.48731
_cell_length_c 13.48731
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2453.44164
_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 0.77114 0.77114 0.77114 1.00000
U2 U 0.72886 0.22886 0.27114 1.00000
U3 U 0.22886 0.27114 0.72886 1.00000
U4 U 0.27114 0.72886 0.22886 1.00000
U5 U 0.02114 0.52114 0.97886 1.00000
U6 U 0.47886 0.47886 0.47886 1.00000
U7 U 0.52114 0.97886 0.02114 1.00000
U8 U 0.97886 0.02114 0.52114 1.00000
Cu1 Cu 0.62500 0.62500 0.62500 1.00000
Cu2 Cu 0.87500 0.37500 0.12500 1.00000
Cu3 Cu 0.37500 0.12500 0.87500 1.00000
Cu4 Cu 0.12500 0.87500 0.37500 1.00000
I1 I 0.62948 0.61945 0.83832 1.00000
I2 I 0.87052 0.38055 0.33832 1.00000
I3 I 0.37052 0.11945 0.66168 1.00000
I4 I 0.12948 0.88055 0.16168 1.00000
I5 I 0.83832 0.62948 0.61945 1.00000
I6 I 0.33832 0.87052 0.38055 1.00000
I7 I 0.66168 0.37052 0.11945 1.00000
I8 I 0.16168 0.12948 0.88055 1.00000
I9 I 0.61945 0.83832 0.62948 1.00000
I10 I 0.38055 0.33832 0.87052 1.00000
I11 I 0.11945 0.66168 0.37052 1.00000
I12 I 0.88055 0.16168 0.12948 1.00000
I13 I 0.86945 0.37948 0.91168 1.00000
I14 I 0.63055 0.62052 0.41168 1.00000
I15 I 0.36945 0.12052 0.08832 1.00000
I16 I 0.13055 0.87948 0.58832 1.00000
I17 I 0.87948 0.58832 0.13055 1.00000
I18 I 0.12052 0.08832 0.36945 1.00000
I19 I 0.62052 0.41168 0.63055 1.00000
I20 I 0.37948 0.91168 0.86945 1.00000
I21 I 0.08832 0.36945 0.12052 1.00000
I22 I 0.58832 0.13055 0.87948 1.00000
I23 I 0.91168 0.86945 0.37948 1.00000
I24 I 0.41168 0.63055 0.62052 1.00000
I25 I 0.62500 0.02641 0.22359 1.00000
I26 I 0.87500 0.97359 0.72359 1.00000
I27 I 0.37500 0.52641 0.27641 1.00000
I28 I 0.12500 0.47359 0.77641 1.00000
I29 I 0.22359 0.62500 0.02641 1.00000
I30 I 0.72359 0.87500 0.97359 1.00000
I31 I 0.27641 0.37500 0.52641 1.00000
I32 I 0.77641 0.12500 0.47359 1.00000
I33 I 0.02641 0.22359 0.62500 1.00000
I34 I 0.97359 0.72359 0.87500 1.00000
I35 I 0.52641 0.27641 0.37500 1.00000
I36 I 0.47359 0.77641 0.12500 1.00000
