Navigation

HEAS Data Platform · Materials Science Database

U2HI5

Alexandria ALEX

Alex-ID: agm005996853 · Space group: Cmcm (#63)

Basic Information

Formula
U2HI5
Alex-ID
agm005996853
Elements
3
Sites
16
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
604.12
ų
Cell a
3.7536
Å
Cell b
8.2886
Å
Cell c
19.9355
Å
α angle
90.00
°
β angle
90.00
°
γ angle
103.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2HI5
U
4.00 · 25.0%
H
2.00 · 12.5%
I
10.00 · 62.5%

Energy & Stability

Energy above hull
0.1907
eV/atom
Formation energy
-0.5881
eV/atom
Corrected total energy
-76.5429
eV
Raw total energy
-76.5429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0037
eV
DOS at Fermi level
18.2803
Total magnetisation
12.0001
μB

Additional Information

Prototype ID

AB2C5_874_spg63

Decomposition

UI3 UHI2

Computed at

2023-07-10 14:29:44.745577

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: agm005996853).

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 agm005996853
data_agm005996853
_cell_length_a     3.75360
_cell_length_b     8.28856
_cell_length_c     19.93553
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  103.08713
_cell_volume       604.12293
_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 0.79477 0.58954 0.32377 1.00000
  U2 U 0.79477 0.58954 0.17623 1.00000
  U3 U 0.20523 0.41046 0.67623 1.00000
  U4 U 0.20523 0.41046 0.82377 1.00000
  H1 H 0.73040 0.46080 0.75000 1.00000
  H2 H 0.26960 0.53920 0.25000 1.00000
  I1 I 0.85447 0.70895 0.85652 1.00000
  I2 I 0.85447 0.70895 0.64348 1.00000
  I3 I 0.36359 0.72718 0.43563 1.00000
  I4 I 0.36359 0.72718 0.06437 1.00000
  I5 I 0.43828 0.87657 0.25000 1.00000
  I6 I 0.56172 0.12343 0.75000 1.00000
  I7 I 0.63641 0.27282 0.56437 1.00000
  I8 I 0.63641 0.27282 0.93563 1.00000
  I9 I 0.14553 0.29105 0.14348 1.00000
  I10 I 0.14553 0.29105 0.35652 1.00000
Get direct link