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U2Al17H3

Alexandria ALEX

Alex-ID: agm006309732 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
U2Al17H3
Alex-ID
agm006309732
Elements
3
Sites
22
Space group
R-3m (#166)
Crystal system
trigonal
Volume
339.71
ų
Cell a
7.0369
Å
Cell b
7.0369
Å
Cell c
7.0369
Å
α angle
82.26
°
β angle
82.26
°
γ angle
82.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2Al17H3
U
2.00 · 9.1%
Al
17.00 · 77.3%
H
3.00 · 13.6%

Energy & Stability

Energy above hull
0.1439
eV/atom
Formation energy
0.0487
eV/atom
Corrected total energy
-94.8991
eV
Raw total energy
-94.8991
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0004
eV
DOS at Fermi level
15.4597
Total magnetisation
5.0990
μB

Additional Information

Prototype ID

A2B3C17_1_spg166

Decomposition

UAl2 Al UH3

Computed at

2024-02-21 01:26:43

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: agm006309732).

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 agm006309732
data_agm006309732
_cell_length_a     7.03689
_cell_length_b     7.03689
_cell_length_c     7.03689
_cell_angle_alpha  82.25788
_cell_angle_beta   82.25788
_cell_angle_gamma  82.25788
_cell_volume       339.70800
_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 0.66227 0.66227 0.66227 1.00000
  U2 U 0.33773 0.33773 0.33773 1.00000
  Al1 Al 0.00000 0.50000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
  Al3 Al 0.50000 0.00000 0.00000 1.00000
  Al4 Al 0.28961 0.00000 0.71039 1.00000
  Al5 Al 0.71039 0.28961 0.00000 1.00000
  Al6 Al 0.00000 0.71039 0.28961 1.00000
  Al7 Al 0.28961 0.71039 0.00000 1.00000
  Al8 Al 0.00000 0.28961 0.71039 1.00000
  Al9 Al 0.71039 0.00000 0.28961 1.00000
  Al10 Al 0.34775 0.83681 0.34775 1.00000
  Al11 Al 0.34775 0.34775 0.83681 1.00000
  Al12 Al 0.83681 0.34775 0.34775 1.00000
  Al13 Al 0.65225 0.16319 0.65225 1.00000
  Al14 Al 0.65225 0.65225 0.16319 1.00000
  Al15 Al 0.16319 0.65225 0.65225 1.00000
  Al16 Al 0.90005 0.90005 0.90005 1.00000
  Al17 Al 0.09995 0.09995 0.09995 1.00000
  H1 H 0.50000 0.00000 0.50000 1.00000
  H2 H 0.50000 0.50000 0.00000 1.00000
  H3 H 0.00000 0.50000 0.50000 1.00000
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