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UH6I

Alexandria ALEX

Alex-ID: agm106969679 · Space group: Amm2 (#38)

Basic Information

Formula
UH6I
Alex-ID
agm106969679
Elements
3
Sites
8
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
92.92
ų
Cell a
5.6669
Å
Cell b
5.6669
Å
Cell c
3.6535
Å
α angle
90.00
°
β angle
90.00
°
γ angle
127.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UH6I
U
1.00 · 12.5%
H
6.00 · 75.0%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.3652
eV/atom
Formation energy
0.0591
eV/atom
Corrected total energy
-31.8042
eV
Raw total energy
-31.8042
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0116
eV
DOS at Fermi level
6.4664
Total magnetisation
1.0011
μB

Additional Information

Prototype ID

ABC6_13_spg8

Decomposition

H9I U4H15 U(HI)2

Computed at

2025-06-26 01:08:01

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: agm106969679).

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 agm106969679
data_agm106969679
_cell_length_a     5.66689
_cell_length_b     5.66689
_cell_length_c     3.65354
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  127.62654
_cell_volume       92.92497
_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 0.98403 0.01597 0.50000 1.00000
  H1 H 0.22770 0.14158 0.00000 1.00000
  H2 H 0.85842 0.77230 0.00000 1.00000
  H3 H 0.87881 0.12119 0.00000 1.00000
  H4 H 0.68919 0.15386 0.50000 1.00000
  H5 H 0.55451 0.44549 0.50000 1.00000
  H6 H 0.84614 0.31081 0.50000 1.00000
  I1 I 0.29706 0.70294 0.50000 1.00000
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