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U2AlAu3

Alexandria ALEX

Alex-ID: agm005694038 · Space group: R-3m (#166)

Basic Information

Formula
U2AlAu3
Alex-ID
agm005694038
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
122.52
ų
Cell a
5.2588
Å
Cell b
5.2588
Å
Cell c
5.2588
Å
α angle
69.13
°
β angle
69.13
°
γ angle
69.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
U2AlAu3
U
2.00 · 33.3%
Al
1.00 · 16.7%
Au
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1308
eV/atom
Formation energy
-0.1830
eV/atom
Corrected total energy
-37.2518
eV
Raw total energy
-37.2518
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.6310
Total magnetisation
4.8302
μB

Additional Information

Prototype ID

AB2C3_8_spg166

Decomposition

U2AlAu3

Computed at

2023-08-07 03:39:22.730575

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: agm005694038).

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 agm005694038
data_agm005694038
_cell_length_a     5.25884
_cell_length_b     5.25884
_cell_length_c     5.25884
_cell_angle_alpha  69.13223
_cell_angle_beta   69.13223
_cell_angle_gamma  69.13225
_cell_volume       122.52288
_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 0.39153 0.39153 0.39153 1.00000
  U2 U 0.60847 0.60847 0.60847 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.00000 0.00000 0.50000 1.00000
  Au2 Au 0.50000 0.00000 0.00000 1.00000
  Au3 Au 0.00000 0.50000 0.00000 1.00000
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