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Lu2B5Ru3

Alexandria ALEX

Alex-ID: agm002255016 · Space group: C2 (#5)

Basic Information

Formula
Lu2B5Ru3
Alex-ID
agm002255016
Elements
3
Sites
10
Space group
C2 (#5)
Crystal system
monoclinic
Volume
132.34
ų
Cell a
4.0029
Å
Cell b
5.4414
Å
Cell c
6.8354
Å
α angle
82.57
°
β angle
72.97
°
γ angle
68.42
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2B5Ru3
Ru
3.00 · 30.0%
B
5.00 · 50.0%
Lu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1196
eV/atom
Formation energy
-0.4991
eV/atom
Corrected total energy
-75.2476
eV
Raw total energy
-75.2476
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_12_spg5

Decomposition

Lu(BRu)4 LuB2Ru Lu2B6Ru

Computed at

2018-10-05 19:58:11

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: agm002255016).

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 agm002255016
data_agm002255016
_cell_length_a     4.00295
_cell_length_b     5.44141
_cell_length_c     6.83545
_cell_angle_alpha  82.57250
_cell_angle_beta   72.96559
_cell_angle_gamma  68.42022
_cell_volume       132.33849
_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 0.02156 0.99983 0.99995 1.00000
  Ru2 Ru 0.61704 0.85686 0.39755 1.00000
  Ru3 Ru 0.87213 0.14273 0.60235 1.00000
  B1 B 0.73028 0.49984 0.50000 1.00000
  B2 B 0.51008 0.10693 0.89476 1.00000
  B3 B 0.51163 0.89337 0.10517 1.00000
  B4 B 0.09423 0.97889 0.30626 1.00000
  B5 B 0.37939 0.02152 0.69369 1.00000
  Lu1 Lu 0.38514 0.42095 0.23945 1.00000
  Lu2 Lu 0.04492 0.57899 0.76080 1.00000
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