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NaU(AlH3)2

Alexandria ALEX

Alex-ID: agm007455738 · Space group: C2/c (#15)

Basic Information

Formula
NaU(AlH3)2
Alex-ID
agm007455738
Elements
4
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
198.00
ų
Cell a
6.0484
Å
Cell b
6.0484
Å
Cell c
5.7526
Å
α angle
78.92
°
β angle
78.92
°
γ angle
99.72
°

Composition

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

Energy & Stability

Energy above hull
0.1203
eV/atom
Formation energy
-0.1427
eV/atom
Corrected total energy
-81.9281
eV
Raw total energy
-81.9281
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.5421
Total magnetisation
4.9533
μB

Additional Information

Prototype ID

ABC2D6_420_spg15

Decomposition

Na5Al3H14 NaAlH4 UH3 Al

Computed at

2024-02-08 00:45:07

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: agm007455738).

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 agm007455738
data_agm007455738
_cell_length_a     6.04838
_cell_length_b     6.04838
_cell_length_c     5.75263
_cell_angle_alpha  78.92498
_cell_angle_beta   78.92498
_cell_angle_gamma  99.72157
_cell_volume       198.00260
_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
  Na1 Na 0.56305 0.43695 0.75000 1.00000
  Na2 Na 0.43695 0.56305 0.25000 1.00000
  U1 U 0.15029 0.84971 0.75000 1.00000
  U2 U 0.84971 0.15029 0.25000 1.00000
  Al1 Al 0.96711 0.66321 0.32270 1.00000
  Al2 Al 0.33679 0.03289 0.17730 1.00000
  Al3 Al 0.03289 0.33679 0.67730 1.00000
  Al4 Al 0.66321 0.96711 0.82270 1.00000
  H1 H 0.53206 0.10947 0.60467 1.00000
  H2 H 0.89053 0.46794 0.89533 1.00000
  H3 H 0.46794 0.89053 0.39533 1.00000
  H4 H 0.10947 0.53206 0.10467 1.00000
  H5 H 0.83107 0.83678 0.56817 1.00000
  H6 H 0.16322 0.16893 0.93183 1.00000
  H7 H 0.16893 0.16322 0.43183 1.00000
  H8 H 0.83678 0.83107 0.06817 1.00000
  H9 H 0.45263 0.72648 0.84775 1.00000
  H10 H 0.27352 0.54737 0.65225 1.00000
  H11 H 0.54737 0.27352 0.15225 1.00000
  H12 H 0.72648 0.45263 0.34775 1.00000
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