Navigation

HEAS Data Platform · Materials Science Database

UAl5H6

Alexandria ALEX

Alex-ID: agm007339925 · Space group: C2/m (#12)

Basic Information

Formula
UAl5H6
Alex-ID
agm007339925
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.11
ų
Cell a
6.0219
Å
Cell b
6.0219
Å
Cell c
6.5459
Å
α angle
64.60
°
β angle
64.60
°
γ angle
39.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAl5H6
U
1.00 · 8.3%
Al
5.00 · 41.7%
H
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1762
eV/atom
Formation energy
0.0118
eV/atom
Corrected total energy
-49.3123
eV
Raw total energy
-49.3123
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
6.0274
Total magnetisation
1.5719
μB

Additional Information

Prototype ID

AB5C6_110_spg12

Decomposition

AlH3 Al UH3

Computed at

2024-10-21 21:51:48.738991

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: agm007339925).

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 agm007339925
data_agm007339925
_cell_length_a     6.02193
_cell_length_b     6.02193
_cell_length_c     6.54586
_cell_angle_alpha  64.60252
_cell_angle_beta   64.60252
_cell_angle_gamma  39.03072
_cell_volume       133.11242
_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
  Al1 Al 0.34052 0.34052 0.48165 1.00000
  Al2 Al 0.75843 0.75843 0.82817 1.00000
  Al3 Al 0.00000 0.00000 0.50000 1.00000
  Al4 Al 0.24157 0.24157 0.17183 1.00000
  Al5 Al 0.65948 0.65948 0.51835 1.00000
  H1 H 0.45474 0.45474 0.15489 1.00000
  H2 H 0.09953 0.60564 0.94853 1.00000
  H3 H 0.60564 0.09953 0.94853 1.00000
  H4 H 0.39436 0.90047 0.05147 1.00000
  H5 H 0.90047 0.39436 0.05147 1.00000
  H6 H 0.54526 0.54526 0.84511 1.00000
Get direct link