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LuSiAu

Alexandria ALEX

Alex-ID: agm002241925 · Space group: Pnma (#62)

Basic Information

Formula
LuSiAu
Alex-ID
agm002241925
Elements
3
Sites
12
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
227.78
ų
Cell a
4.1683
Å
Cell b
6.9887
Å
Cell c
7.8192
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuSiAu
Si
4.00 · 33.3%
Lu
4.00 · 33.3%
Au
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0138
eV/atom
Formation energy
-0.7653
eV/atom
Corrected total energy
-62.0690
eV
Raw total energy
-62.0690
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0031
eV
DOS at Fermi level
4.0964
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

ABC_10316_spg59

Decomposition

LuSiAu

Computed at

2023-03-26 21:10:43.848616

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: agm002241925).

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 agm002241925
data_agm002241925
_cell_length_a     4.16828
_cell_length_b     6.98872
_cell_length_c     7.81921
_cell_angle_alpha  89.99999
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       227.78104
_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
  Si1 Si 0.25000 0.26132 0.88549 1.00000
  Si2 Si 0.75000 0.73869 0.11451 1.00000
  Si3 Si 0.25000 0.76132 0.61451 1.00000
  Si4 Si 0.75000 0.23869 0.38549 1.00000
  Lu1 Lu 0.25000 0.51835 0.31347 1.00000
  Lu2 Lu 0.75000 0.48165 0.68653 1.00000
  Lu3 Lu 0.25000 0.01835 0.18653 1.00000
  Lu4 Lu 0.75000 0.98165 0.81347 1.00000
  Au1 Au 0.75000 0.83561 0.43225 1.00000
  Au2 Au 0.25000 0.16439 0.56775 1.00000
  Au3 Au 0.75000 0.33561 0.06775 1.00000
  Au4 Au 0.25000 0.66439 0.93225 1.00000
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