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LuAlRu2

Alexandria ALEX

Alex-ID: agm002250366 · Space group: P6_3/mmc (#194)

Basic Information

Formula
LuAlRu2
Alex-ID
agm002250366
Elements
3
Sites
8
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
138.47
ų
Cell a
4.3138
Å
Cell b
4.3138
Å
Cell c
8.5924
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LuAlRu2
Ru
4.00 · 50.0%
Lu
2.00 · 25.0%
Al
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1980
eV/atom
Formation energy
-0.3620
eV/atom
Corrected total energy
-56.5323
eV
Raw total energy
-56.5323
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.7274
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_42_spg194

Decomposition

AlRu LuRu

Computed at

2018-09-16 22:00:42

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: agm002250366).

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 agm002250366
data_agm002250366
_cell_length_a     4.31381
_cell_length_b     4.31381
_cell_length_c     8.59243
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       138.47418
_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
  Ru1 Ru 0.33333 0.66667 0.90550 1.00000
  Ru2 Ru 0.66667 0.33333 0.09450 1.00000
  Ru3 Ru 0.66667 0.33333 0.40550 1.00000
  Ru4 Ru 0.33333 0.66667 0.59450 1.00000
  Lu1 Lu 0.33333 0.66667 0.25000 1.00000
  Lu2 Lu 0.66667 0.33333 0.75000 1.00000
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Al2 Al 0.00000 0.00000 0.50000 1.00000
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