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UAlH6

Alexandria ALEX

Alex-ID: agm006618052 · Space group: R-3m (#166)

Basic Information

Formula
UAlH6
Alex-ID
agm006618052
Elements
3
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
64.13
ų
Cell a
4.8739
Å
Cell b
4.8739
Å
Cell c
4.8739
Å
α angle
50.81
°
β angle
50.81
°
γ angle
50.81
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlH6
U
1.00 · 12.5%
Al
1.00 · 12.5%
H
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1489
eV/atom
Formation energy
-0.0976
eV/atom
Corrected total energy
-35.2532
eV
Raw total energy
-35.2532
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0088
eV
DOS at Fermi level
5.0610
Total magnetisation
2.6256
μB

Additional Information

Prototype ID

ABC6_175_spg121

Decomposition

AlH3 UH3

Computed at

2024-01-29 02:06:53.929518

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: agm006618052).

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 agm006618052
data_agm006618052
_cell_length_a     4.87393
_cell_length_b     4.87393
_cell_length_c     4.87393
_cell_angle_alpha  50.81017
_cell_angle_beta   50.81017
_cell_angle_gamma  50.81017
_cell_volume       64.12549
_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 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  H1 H 0.09179 0.55071 0.09179 1.00000
  H2 H 0.55071 0.09179 0.09179 1.00000
  H3 H 0.90821 0.90821 0.44929 1.00000
  H4 H 0.44929 0.90821 0.90821 1.00000
  H5 H 0.90821 0.44929 0.90821 1.00000
  H6 H 0.09179 0.09179 0.55071 1.00000
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