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LiReCl5

Alexandria ALEX

Alex-ID: agm005755073 · Space group: C2/c (#15)

Basic Information

Formula
LiReCl5
Alex-ID
agm005755073
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
378.84
ų
Cell a
6.9498
Å
Cell b
6.9498
Å
Cell c
9.1939
Å
α angle
69.36
°
β angle
69.36
°
γ angle
94.21
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiReCl5
Li
2.00 · 14.3%
Re
2.00 · 14.3%
Cl
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0888
eV/atom
Formation energy
-1.2947
eV/atom
Corrected total energy
-59.3881
eV
Raw total energy
-59.3881
eV

Electronic Structure

Indirect band gap
0.5220
eV
Direct band gap
0.5287
eV
DOS at Fermi level
-0.2594
Total magnetisation
6.0002
μB

Additional Information

Prototype ID

ABC5_258_spg15

Decomposition

LiReCl6 ReCl3 LiCl

Computed at

2023-07-14 08:39:28.002206

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: agm005755073).

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 agm005755073
data_agm005755073
_cell_length_a     6.94983
_cell_length_b     6.94983
_cell_length_c     9.19392
_cell_angle_alpha  69.35875
_cell_angle_beta   69.35873
_cell_angle_gamma  94.21273
_cell_volume       378.84188
_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 0.37023 0.62977 0.75000 1.00000
  Li2 Li 0.62977 0.37023 0.25000 1.00000
  Re1 Re 0.00000 0.00000 0.00000 1.00000
  Re2 Re 0.00000 0.00000 0.50000 1.00000
  Cl1 Cl 0.32509 0.24964 0.83375 1.00000
  Cl2 Cl 0.27110 0.82809 0.52825 1.00000
  Cl3 Cl 0.24964 0.32509 0.33375 1.00000
  Cl4 Cl 0.91942 0.08058 0.75000 1.00000
  Cl5 Cl 0.17191 0.72890 0.97175 1.00000
  Cl6 Cl 0.82809 0.27110 0.02825 1.00000
  Cl7 Cl 0.08058 0.91942 0.25000 1.00000
  Cl8 Cl 0.75036 0.67491 0.66625 1.00000
  Cl9 Cl 0.72890 0.17191 0.47175 1.00000
  Cl10 Cl 0.67491 0.75036 0.16625 1.00000
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