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Li3ReCl8

Alexandria ALEX

Alex-ID: agm005997307 · Space group: C222 (#21)

Basic Information

Formula
Li3ReCl8
Alex-ID
agm005997307
Elements
3
Sites
12
Space group
C222 (#21)
Crystal system
orthorhombic
Volume
296.38
ų
Cell a
6.3387
Å
Cell b
6.3387
Å
Cell c
7.6457
Å
α angle
90.00
°
β angle
90.00
°
γ angle
105.25
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li3ReCl8
Li
3.00 · 25.0%
Re
1.00 · 8.3%
Cl
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
-1.5401
eV/atom
Corrected total energy
-46.7021
eV
Raw total energy
-46.7021
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
8.0531
Total magnetisation
1.9999
μB

Additional Information

Prototype ID

AB3C8_227_spg21

Decomposition

LiReCl6 LiCl

Computed at

2023-09-08 08:28:09.819049

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: agm005997307).

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 agm005997307
data_agm005997307
_cell_length_a     6.33873
_cell_length_b     6.33873
_cell_length_c     7.64565
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  105.24907
_cell_volume       296.38264
_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 0.00000 0.50000 0.16871 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Li3 Li 0.50000 0.00000 0.83129 1.00000
  Re1 Re 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.72837 0.27163 0.50000 1.00000
  Cl2 Cl 0.73635 0.26365 0.00000 1.00000
  Cl3 Cl 0.71240 0.72296 0.71696 1.00000
  Cl4 Cl 0.72296 0.71240 0.28304 1.00000
  Cl5 Cl 0.27704 0.28760 0.28304 1.00000
  Cl6 Cl 0.28760 0.27704 0.71696 1.00000
  Cl7 Cl 0.26365 0.73635 0.00000 1.00000
  Cl8 Cl 0.27163 0.72837 0.50000 1.00000
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