U2CrI9
Alexandria ALEXAlex-ID: agm071535477 · Space group: P4_332 (#212)
Basic Information
Formula
U2CrI9
Alex-ID
agm071535477
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,515.57
ų
Cell a
13.6002
Å
Cell b
13.6002
Å
Cell c
13.6002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
U2CrI9
U
8.00 · 16.7%
Cr
4.00 · 8.3%
I
36.00 · 75.0%
Energy & Stability
Energy above hull
0.0426
eV/atom
Formation energy
-0.6813
eV/atom
Corrected total energy
-217.3040
eV
Raw total energy
-217.3040
eV
Electronic Structure
Indirect band gap
0.1391
eV
Direct band gap
0.1457
eV
DOS at Fermi level
60.8006
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
AB2C9_360_spg212
Decomposition
CrI3 UI4 Cr
Computed at
2024-09-10 04:31:51.441351
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: agm071535477).
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 agm071535477
data_agm071535477
_cell_length_a 13.60020
_cell_length_b 13.60020
_cell_length_c 13.60020
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2515.56527
_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 0.77875 0.77875 0.77875 1.00000
U2 U 0.72125 0.22125 0.27875 1.00000
U3 U 0.22125 0.27875 0.72125 1.00000
U4 U 0.27875 0.72125 0.22125 1.00000
U5 U 0.02875 0.52875 0.97125 1.00000
U6 U 0.47125 0.47125 0.47125 1.00000
U7 U 0.52875 0.97125 0.02875 1.00000
U8 U 0.97125 0.02875 0.52875 1.00000
Cr1 Cr 0.62500 0.62500 0.62500 1.00000
Cr2 Cr 0.87500 0.37500 0.12500 1.00000
Cr3 Cr 0.37500 0.12500 0.87500 1.00000
Cr4 Cr 0.12500 0.87500 0.37500 1.00000
I1 I 0.12533 0.66553 0.37234 1.00000
I2 I 0.37467 0.33447 0.87234 1.00000
I3 I 0.87467 0.16553 0.12766 1.00000
I4 I 0.62533 0.83447 0.62766 1.00000
I5 I 0.37234 0.12533 0.66553 1.00000
I6 I 0.87234 0.37467 0.33447 1.00000
I7 I 0.12766 0.87467 0.16553 1.00000
I8 I 0.62766 0.62533 0.83447 1.00000
I9 I 0.66553 0.37234 0.12533 1.00000
I10 I 0.33447 0.87234 0.37467 1.00000
I11 I 0.16553 0.12766 0.87467 1.00000
I12 I 0.83447 0.62766 0.62533 1.00000
I13 I 0.91553 0.87533 0.37766 1.00000
I14 I 0.58447 0.12467 0.87766 1.00000
I15 I 0.41553 0.62467 0.62234 1.00000
I16 I 0.08447 0.37533 0.12234 1.00000
I17 I 0.37533 0.12234 0.08447 1.00000
I18 I 0.62467 0.62234 0.41553 1.00000
I19 I 0.12467 0.87766 0.58447 1.00000
I20 I 0.87533 0.37766 0.91553 1.00000
I21 I 0.62234 0.41553 0.62467 1.00000
I22 I 0.12234 0.08447 0.37533 1.00000
I23 I 0.37766 0.91553 0.87533 1.00000
I24 I 0.87766 0.58447 0.12467 1.00000
I25 I 0.62500 0.01650 0.23350 1.00000
I26 I 0.87500 0.98350 0.73350 1.00000
I27 I 0.37500 0.51650 0.26650 1.00000
I28 I 0.12500 0.48350 0.76650 1.00000
I29 I 0.23350 0.62500 0.01650 1.00000
I30 I 0.73350 0.87500 0.98350 1.00000
I31 I 0.26650 0.37500 0.51650 1.00000
I32 I 0.76650 0.12500 0.48350 1.00000
I33 I 0.01650 0.23350 0.62500 1.00000
I34 I 0.98350 0.73350 0.87500 1.00000
I35 I 0.51650 0.26650 0.37500 1.00000
I36 I 0.48350 0.76650 0.12500 1.00000
