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HEAS Data Platform · Materials Science Database

U5Al3Bi8

Alexandria ALEX

Alex-ID: agm009104036 · Space group: R-3m (#166)

Basic Information

Formula
U5Al3Bi8
Alex-ID
agm009104036
Elements
3
Sites
16
Space group
R-3m (#166)
Crystal system
trigonal
Volume
486.69
ų
Cell a
9.2247
Å
Cell b
9.2247
Å
Cell c
9.2247
Å
α angle
54.71
°
β angle
54.71
°
γ angle
54.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U5Al3Bi8
U
5.00 · 31.3%
Al
3.00 · 18.8%
Bi
8.00 · 50.0%

Energy & Stability

Energy above hull
0.3917
eV/atom
Formation energy
0.3233
eV/atom
Corrected total energy
-93.5526
eV
Raw total energy
-93.5526
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.2775
Total magnetisation
14.3004
μB

Additional Information

Prototype ID

A3B5C8_3_spg166

Decomposition

UAl Bi U2Bi

Computed at

2024-05-28 06:30:56.784604

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: agm009104036).

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 agm009104036
data_agm009104036
_cell_length_a     9.22468
_cell_length_b     9.22468
_cell_length_c     9.22468
_cell_angle_alpha  54.71190
_cell_angle_beta   54.71190
_cell_angle_gamma  54.71190
_cell_volume       486.68522
_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 0.50000 0.00000 0.50000 1.00000
  U2 U 0.00000 0.50000 0.50000 1.00000
  U3 U 0.00000 0.00000 0.00000 1.00000
  U4 U 0.50000 0.50000 0.00000 1.00000
  U5 U 0.50000 0.50000 0.50000 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.50000 0.00000 0.00000 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Bi1 Bi 0.76476 0.24908 0.24908 1.00000
  Bi2 Bi 0.24908 0.76476 0.24908 1.00000
  Bi3 Bi 0.24908 0.24908 0.76476 1.00000
  Bi4 Bi 0.76073 0.76073 0.76073 1.00000
  Bi5 Bi 0.23524 0.75092 0.75092 1.00000
  Bi6 Bi 0.75092 0.23524 0.75092 1.00000
  Bi7 Bi 0.75092 0.75092 0.23524 1.00000
  Bi8 Bi 0.23927 0.23927 0.23927 1.00000
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