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U(HI4)2

Alexandria ALEX

Alex-ID: agm007322477 · Space group: P-1 (#2)

Basic Information

Formula
U(HI4)2
Alex-ID
agm007322477
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
568.14
ų
Cell a
7.9353
Å
Cell b
7.8318
Å
Cell c
10.5863
Å
α angle
116.50
°
β angle
82.78
°
γ angle
105.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U(HI4)2
U
1.00 · 9.1%
H
2.00 · 18.2%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0142
eV/atom
Formation energy
-0.4158
eV/atom
Corrected total energy
-34.7424
eV
Raw total energy
-34.7424
eV

Electronic Structure

Indirect band gap
0.6267
eV
Direct band gap
0.6275
eV
DOS at Fermi level
-0.9355
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_220_spg12

Decomposition

UI6 H6I I

Computed at

2024-11-07 17:34:28.021678

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: agm007322477).

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
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm007322477
data_agm007322477
_cell_length_a     7.93525
_cell_length_b     7.83177
_cell_length_c     10.58625
_cell_angle_alpha  116.50493
_cell_angle_beta   82.77689
_cell_angle_gamma  105.19766
_cell_volume       568.13642
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.65590 0.51466 0.65116 1.00000
  H2 H 0.34410 0.48534 0.34884 1.00000
  I1 I 0.18192 0.09769 0.25235 1.00000
  I2 I 0.21032 0.34666 0.98254 1.00000
  I3 I 0.81808 0.90231 0.74765 1.00000
  I4 I 0.46557 0.70889 0.39175 1.00000
  I5 I 0.78968 0.65334 0.01746 1.00000
  I6 I 0.25012 0.78289 0.82921 1.00000
  I7 I 0.74988 0.21711 0.17079 1.00000
  I8 I 0.53443 0.29111 0.60825 1.00000
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