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LaU3Al8

Alexandria ALEX

Alex-ID: agm005259019 · Space group: R3m (#160)

Basic Information

Formula
LaU3Al8
Alex-ID
agm005259019
Elements
3
Sites
12
Space group
R3m (#160)
Crystal system
trigonal
Volume
240.04
ų
Cell a
9.4426
Å
Cell b
9.4426
Å
Cell c
9.4426
Å
α angle
34.43
°
β angle
34.43
°
γ angle
34.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LaU3Al8
La
1.00 · 8.3%
U
3.00 · 25.0%
Al
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0587
eV/atom
Formation energy
-0.2180
eV/atom
Corrected total energy
-71.3718
eV
Raw total energy
-71.3718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
19.0026
Total magnetisation
2.4411
μB

Additional Information

Prototype ID

AB3C8_29_spg160

Decomposition

UAl UAl2 LaAl3

Computed at

2023-04-21 11:39:38.711943

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: agm005259019).

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 agm005259019
data_agm005259019
_cell_length_a     9.44263
_cell_length_b     9.44263
_cell_length_c     9.44263
_cell_angle_alpha  34.42620
_cell_angle_beta   34.42620
_cell_angle_gamma  34.42620
_cell_volume       240.03565
_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
  La1 La 0.87671 0.87671 0.87671 1.00000
  U1 U 0.38813 0.38813 0.38813 1.00000
  U2 U 0.00069 0.00069 0.00069 1.00000
  U3 U 0.48236 0.48236 0.48236 1.00000
  Al1 Al 0.94200 0.43898 0.43898 1.00000
  Al2 Al 0.43327 0.93714 0.93714 1.00000
  Al3 Al 0.43898 0.43898 0.94200 1.00000
  Al4 Al 0.93714 0.93714 0.43327 1.00000
  Al5 Al 0.18662 0.18662 0.18662 1.00000
  Al6 Al 0.68798 0.68798 0.68798 1.00000
  Al7 Al 0.43898 0.94200 0.43898 1.00000
  Al8 Al 0.93714 0.43327 0.93714 1.00000
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