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USiAu

Alexandria ALEX

Alex-ID: agm005228181 · Space group: C2/m (#12)

Basic Information

Formula
USiAu
Alex-ID
agm005228181
Elements
3
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
118.26
ų
Cell a
5.6074
Å
Cell b
5.6074
Å
Cell c
6.9784
Å
α angle
54.04
°
β angle
54.04
°
γ angle
44.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
USiAu
U
2.00 · 33.3%
Si
2.00 · 33.3%
Au
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0775
eV/atom
Formation energy
-0.2476
eV/atom
Corrected total energy
-41.4630
eV
Raw total energy
-41.4630
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
13.6458
Total magnetisation
5.1104
μB

Additional Information

Prototype ID

ABC_33_spg12

Decomposition

USi UAu2 USi3

Computed at

2023-04-20 22:14:35.996533

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: agm005228181).

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 agm005228181
data_agm005228181
_cell_length_a     5.60743
_cell_length_b     5.60743
_cell_length_c     6.97836
_cell_angle_alpha  54.04275
_cell_angle_beta   54.04275
_cell_angle_gamma  44.16208
_cell_volume       118.26191
_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 0.43146 0.43146 0.81969 1.00000
  U2 U 0.56854 0.56854 0.18031 1.00000
  Si1 Si 0.14626 0.14626 0.81528 1.00000
  Si2 Si 0.85374 0.85374 0.18472 1.00000
  Au1 Au 0.83080 0.83080 0.59100 1.00000
  Au2 Au 0.16920 0.16920 0.40900 1.00000
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