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LiRe3Ru5

Alexandria ALEX

Alex-ID: agm072630751 · Space group: Fmm2 (#42)

Basic Information

Formula
LiRe3Ru5
Alex-ID
agm072630751
Elements
3
Sites
9
Space group
Fmm2 (#42)
Crystal system
orthorhombic
Volume
128.36
ų
Cell a
8.1458
Å
Cell b
6.0186
Å
Cell c
6.1333
Å
α angle
84.18
°
β angle
47.31
°
γ angle
48.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiRe3Ru5
Li
1.00 · 11.1%
Re
3.00 · 33.3%
Ru
5.00 · 55.6%

Energy & Stability

Energy above hull
0.2098
eV/atom
Formation energy
0.1333
eV/atom
Corrected total energy
-84.4380
eV
Raw total energy
-84.4380
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0289
eV
DOS at Fermi level
9.8546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_1094_spg42

Decomposition

ReRu ReRu3 Li

Computed at

2024-09-24 13:33:42.075844

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: agm072630751).

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 agm072630751
data_agm072630751
_cell_length_a     8.14575
_cell_length_b     6.01864
_cell_length_c     6.13329
_cell_angle_alpha  84.17874
_cell_angle_beta   47.31220
_cell_angle_gamma  48.50905
_cell_volume       128.36179
_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
  Li1 Li 0.12972 0.12972 0.87028 1.00000
  Re1 Re 0.13558 0.47547 0.52453 1.00000
  Re2 Re 0.47547 0.13558 0.86442 1.00000
  Re3 Re 0.80859 0.80859 0.19141 1.00000
  Ru1 Ru 0.46228 0.46228 0.53772 1.00000
  Ru2 Ru 0.79730 0.13811 0.86189 1.00000
  Ru3 Ru 0.80784 0.46959 0.53041 1.00000
  Ru4 Ru 0.13811 0.79730 0.20270 1.00000
  Ru5 Ru 0.46959 0.80784 0.19216 1.00000
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