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LuAu6

Alexandria ALEX

Alex-ID: agm005405546 · Space group: Im-3m (#229)

Basic Information

Formula
LuAu6
Alex-ID
agm005405546
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
202.97
ų
Cell a
6.4124
Å
Cell b
6.4124
Å
Cell c
6.4124
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuAu6
Lu
1.00 · 14.3%
Au
6.00 · 85.7%

Energy & Stability

Energy above hull
0.9804
eV/atom
Formation energy
0.5495
eV/atom
Corrected total energy
-20.3386
eV
Raw total energy
-20.3386
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.4426
Total magnetisation
-0.0010
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

LuAu4 Au

Computed at

2022-12-15 16:36:09.927943

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: agm005405546).

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 agm005405546
data_agm005405546
_cell_length_a     6.41237
_cell_length_b     6.41237
_cell_length_c     6.41237
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       202.97119
_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
  Lu1 Lu 0.00000 0.00000 0.00000 1.00000
  Au1 Au 0.25000 0.75000 0.50000 1.00000
  Au2 Au 0.50000 0.75000 0.25000 1.00000
  Au3 Au 0.25000 0.50000 0.75000 1.00000
  Au4 Au 0.75000 0.25000 0.50000 1.00000
  Au5 Au 0.50000 0.25000 0.75000 1.00000
  Au6 Au 0.75000 0.50000 0.25000 1.00000
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