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U2H7I

Alexandria ALEX

Alex-ID: agm006205683 · Space group: Pm (#6)

Basic Information

Formula
U2H7I
Alex-ID
agm006205683
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
105.94
ų
Cell a
3.5524
Å
Cell b
7.3338
Å
Cell c
6.0489
Å
α angle
124.07
°
β angle
89.98
°
γ angle
118.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2H7I
H
7.00 · 70.0%
U
2.00 · 20.0%
I
1.00 · 10.0%

Energy & Stability

Energy above hull
0.1039
eV/atom
Formation energy
-0.2947
eV/atom
Corrected total energy
-49.7520
eV
Raw total energy
-49.7520
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0050
eV
DOS at Fermi level
8.1137
Total magnetisation
4.0001
μB

Additional Information

Prototype ID

AB2C7_759_spg12

Decomposition

H9I U4H15 U(HI)2

Computed at

2024-02-01 10:10:00

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: agm006205683).

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 agm006205683
data_agm006205683
_cell_length_a     3.55240
_cell_length_b     7.33375
_cell_length_c     6.04889
_cell_angle_alpha  124.06884
_cell_angle_beta   89.98088
_cell_angle_gamma  118.95821
_cell_volume       105.94177
_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
  H1 H 0.26245 0.89493 0.40023 1.00000
  H2 H 0.31351 0.44592 0.37655 1.00000
  H3 H 0.41776 0.55056 0.74020 1.00000
  H4 H 0.81707 0.94957 0.93293 1.00000
  H5 H 0.70424 0.83664 0.51552 1.00000
  H6 H 0.67408 0.30668 0.43311 1.00000
  H7 H 0.28206 0.91440 0.09472 1.00000
  U1 U 0.09018 0.72256 0.63844 1.00000
  U2 U 0.96631 0.09881 0.39179 1.00000
  I1 I 0.70472 0.33731 0.94467 1.00000
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