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U12Al5Re

Alexandria ALEX

Alex-ID: agm064533658 · Space group: P-1 (#2)

Basic Information

Formula
U12Al5Re
Alex-ID
agm064533658
Elements
3
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
329.08
ų
Cell a
5.5254
Å
Cell b
7.3186
Å
Cell c
8.7190
Å
α angle
107.03
°
β angle
99.05
°
γ angle
95.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U12Al5Re
U
12.00 · 66.7%
Al
5.00 · 27.8%
Re
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.1111
eV/atom
Corrected total energy
-168.6335
eV
Raw total energy
-168.6335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
25.6709
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_421_spg2

Decomposition

U12Al5Re

Computed at

2025-01-14 07:20:17

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: agm064533658).

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 agm064533658
data_agm064533658
_cell_length_a     5.52542
_cell_length_b     7.31857
_cell_length_c     8.71901
_cell_angle_alpha  107.02638
_cell_angle_beta   99.05396
_cell_angle_gamma  95.56825
_cell_volume       329.08104
_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 0.52987 0.94443 0.13738 1.00000
  U2 U 0.47013 0.05557 0.86262 1.00000
  U3 U 0.97228 0.05350 0.36186 1.00000
  U4 U 0.02772 0.94650 0.63814 1.00000
  U5 U 0.64088 0.72246 0.69236 1.00000
  U6 U 0.69443 0.61096 0.97102 1.00000
  U7 U 0.30557 0.38904 0.02898 1.00000
  U8 U 0.35912 0.27754 0.30764 1.00000
  U9 U 0.80184 0.38896 0.52956 1.00000
  U10 U 0.14408 0.72363 0.19404 1.00000
  U11 U 0.85592 0.27637 0.80596 1.00000
  U12 U 0.19816 0.61104 0.47044 1.00000
  Al1 Al 0.50000 0.00000 0.50000 1.00000
  Al2 Al 0.16441 0.67022 0.83457 1.00000
  Al3 Al 0.83559 0.32978 0.16543 1.00000
  Al4 Al 0.66887 0.66611 0.33252 1.00000
  Al5 Al 0.33113 0.33389 0.66748 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
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