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Lu2CuRu2

Alexandria ALEX

Alex-ID: agm002371069 · Space group: Immm (#71)

Basic Information

Formula
Lu2CuRu2
Alex-ID
agm002371069
Elements
3
Sites
5
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
94.50
ų
Cell a
4.3868
Å
Cell b
5.3616
Å
Cell c
5.3617
Å
α angle
57.97
°
β angle
65.86
°
γ angle
65.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Lu2CuRu2
Ru
2.00 · 40.0%
Lu
2.00 · 40.0%
Cu
1.00 · 20.0%

Energy & Stability

Energy above hull
0.0829
eV/atom
Formation energy
-0.3189
eV/atom
Corrected total energy
-33.3484
eV
Raw total energy
-33.3484
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.9369
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_47_spg71

Decomposition

Lu6Cu23 Lu4CuRu3 LuRu2

Computed at

2019-04-20 15:30:36

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: agm002371069).

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 agm002371069
data_agm002371069
_cell_length_a     4.38682
_cell_length_b     5.36158
_cell_length_c     5.36168
_cell_angle_alpha  57.96582
_cell_angle_beta   65.85712
_cell_angle_gamma  65.85671
_cell_volume       94.50011
_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 0.50000 0.26223 0.73778 1.00000
  Ru2 Ru 0.50000 0.73777 0.26222 1.00000
  Lu1 Lu 0.80277 0.69723 0.69723 1.00000
  Lu2 Lu 0.19723 0.30277 0.30277 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
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