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KU(AlH3)2

Alexandria ALEX

Alex-ID: agm007707129 · Space group: C2/c (#15)

Basic Information

Formula
KU(AlH3)2
Alex-ID
agm007707129
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
218.88
ų
Cell a
6.3343
Å
Cell b
6.3343
Å
Cell c
5.8136
Å
α angle
79.38
°
β angle
79.38
°
γ angle
101.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KU(AlH3)2
K
2.00 · 10.0%
U
2.00 · 10.0%
Al
4.00 · 20.0%
H
12.00 · 60.0%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.0983
eV/atom
Corrected total energy
-80.6053
eV
Raw total energy
-80.6053
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0074
eV
DOS at Fermi level
11.5080
Total magnetisation
4.9608
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

KAlH4 UAl2 UH3 Al

Computed at

2024-02-08 02:25:38

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: agm007707129).

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 agm007707129
data_agm007707129
_cell_length_a     6.33426
_cell_length_b     6.33426
_cell_length_c     5.81364
_cell_angle_alpha  79.38226
_cell_angle_beta   79.38226
_cell_angle_gamma  101.28782
_cell_volume       218.87895
_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
  K1 K 0.55415 0.44585 0.25000 1.00000
  K2 K 0.44585 0.55415 0.75000 1.00000
  U1 U 0.13894 0.86106 0.25000 1.00000
  U2 U 0.86106 0.13894 0.75000 1.00000
  Al1 Al 0.97712 0.65921 0.81447 1.00000
  Al2 Al 0.34079 0.02288 0.68553 1.00000
  Al3 Al 0.02288 0.34079 0.18553 1.00000
  Al4 Al 0.65921 0.97712 0.31447 1.00000
  H1 H 0.55729 0.11407 0.08720 1.00000
  H2 H 0.88593 0.44271 0.41280 1.00000
  H3 H 0.44271 0.88593 0.91280 1.00000
  H4 H 0.11407 0.55729 0.58720 1.00000
  H5 H 0.82120 0.85226 0.08932 1.00000
  H6 H 0.14774 0.17880 0.41068 1.00000
  H7 H 0.17880 0.14774 0.91068 1.00000
  H8 H 0.85226 0.82120 0.58932 1.00000
  H9 H 0.43627 0.76029 0.32954 1.00000
  H10 H 0.23971 0.56373 0.17046 1.00000
  H11 H 0.56373 0.23971 0.67046 1.00000
  H12 H 0.76029 0.43627 0.82954 1.00000
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