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UAlAu11

Alexandria ALEX

Alex-ID: agm005703402 · Space group: C2/m (#12)

Basic Information

Formula
UAlAu11
Alex-ID
agm005703402
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
250.62
ų
Cell a
5.5440
Å
Cell b
7.2077
Å
Cell c
7.2510
Å
α angle
82.27
°
β angle
67.52
°
γ angle
69.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
UAlAu11
U
1.00 · 7.7%
Al
1.00 · 7.7%
Au
11.00 · 84.6%

Energy & Stability

Energy above hull
0.0451
eV/atom
Formation energy
-0.1014
eV/atom
Corrected total energy
-52.4028
eV
Raw total energy
-52.4028
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0062
eV
DOS at Fermi level
10.4751
Total magnetisation
2.8852
μB

Additional Information

Prototype ID

ABC11_0_spg12

Decomposition

UAu4 AlAu4 Au

Computed at

2023-06-29 15:21:47.847809

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: agm005703402).

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 agm005703402
data_agm005703402
_cell_length_a     5.54398
_cell_length_b     7.20774
_cell_length_c     7.25095
_cell_angle_alpha  82.27010
_cell_angle_beta   67.52420
_cell_angle_gamma  69.40053
_cell_volume       250.61817
_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 0.00000 0.00000 0.00000 1.00000
  Al1 Al 0.50000 0.50000 0.00000 1.00000
  Au1 Au 0.31056 0.21735 0.20844 1.00000
  Au2 Au 0.68944 0.78265 0.79156 1.00000
  Au3 Au 0.48101 0.78265 0.20844 1.00000
  Au4 Au 0.51899 0.21735 0.79156 1.00000
  Au5 Au 0.33911 0.65250 0.66248 1.00000
  Au6 Au 0.66089 0.34750 0.33752 1.00000
  Au7 Au 0.99841 0.34750 0.66248 1.00000
  Au8 Au 0.00159 0.65250 0.33752 1.00000
  Au9 Au 0.00000 0.50000 0.00000 1.00000
  Au10 Au 0.50000 0.00000 0.50000 1.00000
  Au11 Au 0.00000 0.00000 0.50000 1.00000
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