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HoU(AlH4)2

Alexandria ALEX

Alex-ID: agm007192072 · Space group: P-1 (#2)

Basic Information

Formula
HoU(AlH4)2
Alex-ID
agm007192072
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
117.79
ų
Cell a
5.0321
Å
Cell b
5.3904
Å
Cell c
5.6700
Å
α angle
70.56
°
β angle
63.45
°
γ angle
59.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
HoU(AlH4)2
Ho
1.00 · 8.3%
U
1.00 · 8.3%
Al
2.00 · 16.7%
H
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1724
eV/atom
Formation energy
-0.2168
eV/atom
Corrected total energy
-51.8776
eV
Raw total energy
-51.8776
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0149
eV
DOS at Fermi level
6.8168
Total magnetisation
2.3340
μB

Additional Information

Prototype ID

ABC2D8_184_spg1

Decomposition

HoH3 UH3 Al AlH3

Computed at

2025-05-27 21:29:25

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: agm007192072).

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 agm007192072
data_agm007192072
_cell_length_a     5.03207
_cell_length_b     5.39042
_cell_length_c     5.67005
_cell_angle_alpha  70.55671
_cell_angle_beta   63.45098
_cell_angle_gamma  59.84064
_cell_volume       117.78562
_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
  Ho1 Ho 0.00000 0.99979 0.00020 1.00000
  U1 U 0.49997 0.50001 0.49994 1.00000
  Al1 Al 0.77212 0.84422 0.63242 1.00000
  Al2 Al 0.22764 0.15587 0.36772 1.00000
  H1 H 0.65459 0.84183 0.34323 1.00000
  H2 H 0.02644 0.66176 0.83046 1.00000
  H3 H 0.34511 0.15821 0.65713 1.00000
  H4 H 0.49830 0.68077 0.79842 1.00000
  H5 H 0.50169 0.31908 0.20154 1.00000
  H6 H 0.63068 0.15812 0.82406 1.00000
  H7 H 0.36996 0.84209 0.17547 1.00000
  H8 H 0.97349 0.33826 0.16941 1.00000
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