UI2F
Alexandria ALEXAlex-ID: agm071419002 · Space group: P4_332 (#212)
Basic Information
Formula
UI2F
Alex-ID
agm071419002
Elements
3
Sites
48
Space group
P4_332 (#212)
Crystal system
cubic
Volume
2,823.37
ų
Cell a
14.1337
Å
Cell b
14.1337
Å
Cell c
14.1337
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
UI2F
U
12.00 · 25.0%
I
24.00 · 50.0%
F
12.00 · 25.0%
Energy & Stability
Energy above hull
0.0783
eV/atom
Formation energy
-1.7347
eV/atom
Corrected total energy
-272.9737
eV
Raw total energy
-272.9737
eV
Electronic Structure
Indirect band gap
0.2390
eV
Direct band gap
0.2390
eV
DOS at Fermi level
35.9897
Total magnetisation
36.0000
μB
Additional Information
Prototype ID
ABC2_11072_spg212
Decomposition
UI2F
Computed at
2024-09-12 11:45:23.280546
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: agm071419002).
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 agm071419002
data_agm071419002
_cell_length_a 14.13370
_cell_length_b 14.13370
_cell_length_c 14.13370
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 2823.36996
_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 0.12500 0.00673 0.24327 1.00000
U2 U 0.37500 0.99327 0.74327 1.00000
U3 U 0.87500 0.50673 0.25673 1.00000
U4 U 0.62500 0.49327 0.75673 1.00000
U5 U 0.24327 0.12500 0.00673 1.00000
U6 U 0.74327 0.37500 0.99327 1.00000
U7 U 0.25673 0.87500 0.50673 1.00000
U8 U 0.75673 0.62500 0.49327 1.00000
U9 U 0.00673 0.24327 0.12500 1.00000
U10 U 0.99327 0.74327 0.37500 1.00000
U11 U 0.50673 0.25673 0.87500 1.00000
U12 U 0.49327 0.75673 0.62500 1.00000
I1 I 0.70222 0.16714 0.91503 1.00000
I2 I 0.79778 0.83286 0.41503 1.00000
I3 I 0.29778 0.66714 0.58497 1.00000
I4 I 0.20222 0.33286 0.08497 1.00000
I5 I 0.91503 0.70222 0.16714 1.00000
I6 I 0.41503 0.79778 0.83286 1.00000
I7 I 0.58497 0.29778 0.66714 1.00000
I8 I 0.08497 0.20222 0.33286 1.00000
I9 I 0.16714 0.91503 0.70222 1.00000
I10 I 0.83286 0.41503 0.79778 1.00000
I11 I 0.66714 0.58497 0.29778 1.00000
I12 I 0.33286 0.08497 0.20222 1.00000
I13 I 0.41714 0.45222 0.83497 1.00000
I14 I 0.08286 0.54778 0.33497 1.00000
I15 I 0.91714 0.04778 0.16503 1.00000
I16 I 0.58286 0.95222 0.66503 1.00000
I17 I 0.95222 0.66503 0.58286 1.00000
I18 I 0.04778 0.16503 0.91714 1.00000
I19 I 0.54778 0.33497 0.08286 1.00000
I20 I 0.45222 0.83497 0.41714 1.00000
I21 I 0.16503 0.91714 0.04778 1.00000
I22 I 0.66503 0.58286 0.95222 1.00000
I23 I 0.83497 0.41714 0.45222 1.00000
I24 I 0.33497 0.08286 0.54778 1.00000
F1 F 0.12500 0.79545 0.45455 1.00000
F2 F 0.37500 0.20455 0.95455 1.00000
F3 F 0.87500 0.29545 0.04545 1.00000
F4 F 0.62500 0.70455 0.54545 1.00000
F5 F 0.45455 0.12500 0.79545 1.00000
F6 F 0.95455 0.37500 0.20455 1.00000
F7 F 0.04545 0.87500 0.29545 1.00000
F8 F 0.54545 0.62500 0.70455 1.00000
F9 F 0.79545 0.45455 0.12500 1.00000
F10 F 0.20455 0.95455 0.37500 1.00000
F11 F 0.29545 0.04545 0.87500 1.00000
F12 F 0.70455 0.54545 0.62500 1.00000
