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LuRu6

Alexandria ALEX

Alex-ID: agm005404852 · Space group: Im-3m (#229)

Basic Information

Formula
LuRu6
Alex-ID
agm005404852
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
148.83
ų
Cell a
5.7824
Å
Cell b
5.7824
Å
Cell c
5.7824
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuRu6
Lu
1.00 · 14.3%
Ru
6.00 · 85.7%

Energy & Stability

Energy above hull
0.9539
eV/atom
Formation energy
0.7823
eV/atom
Corrected total energy
-54.6998
eV
Raw total energy
-54.6998
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.1283
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

LuRu2 Ru

Computed at

2022-12-15 19:56:32.253932

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: agm005404852).

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 agm005404852
data_agm005404852
_cell_length_a     5.78241
_cell_length_b     5.78241
_cell_length_c     5.78241
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       148.83478
_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
  Ru1 Ru 0.25000 0.75000 0.50000 1.00000
  Ru2 Ru 0.50000 0.75000 0.25000 1.00000
  Ru3 Ru 0.25000 0.50000 0.75000 1.00000
  Ru4 Ru 0.75000 0.25000 0.50000 1.00000
  Ru5 Ru 0.50000 0.25000 0.75000 1.00000
  Ru6 Ru 0.75000 0.50000 0.25000 1.00000
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