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LiReF5

Alexandria ALEX

Alex-ID: agm005753969 · Space group: C2/c (#15)

Basic Information

Formula
LiReF5
Alex-ID
agm005753969
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
207.41
ų
Cell a
5.5327
Å
Cell b
5.5327
Å
Cell c
7.7859
Å
α angle
68.89
°
β angle
68.89
°
γ angle
83.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiReF5
Li
2.00 · 14.3%
Re
2.00 · 14.3%
F
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0602
eV/atom
Formation energy
-2.5947
eV/atom
Corrected total energy
-79.2546
eV
Raw total energy
-79.2546
eV

Electronic Structure

Indirect band gap
0.9940
eV
Direct band gap
0.9996
eV
DOS at Fermi level
-0.0710
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC5_254_spg15

Decomposition

Li2ReF6 LiReF6 Re

Computed at

2023-07-14 08:54:47.077185

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: agm005753969).

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 agm005753969
data_agm005753969
_cell_length_a     5.53269
_cell_length_b     5.53269
_cell_length_c     7.78592
_cell_angle_alpha  68.89162
_cell_angle_beta   68.89160
_cell_angle_gamma  83.00774
_cell_volume       207.41281
_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 0.42382 0.57621 0.75000 1.00000
  Li2 Li 0.57621 0.42382 0.25000 1.00000
  Re1 Re 0.99999 0.00000 0.00002 1.00000
  Re2 Re 0.00000 0.99999 0.50002 1.00000
  F1 F 0.30436 0.23042 0.85286 1.00000
  F2 F 0.28905 0.77724 0.54891 1.00000
  F3 F 0.23042 0.30436 0.35286 1.00000
  F4 F 0.91637 0.08363 0.74999 1.00000
  F5 F 0.22275 0.71098 0.95108 1.00000
  F6 F 0.77724 0.28905 0.04891 1.00000
  F7 F 0.08363 0.91637 0.24999 1.00000
  F8 F 0.76959 0.69560 0.64714 1.00000
  F9 F 0.71098 0.22275 0.45108 1.00000
  F10 F 0.69560 0.76959 0.14714 1.00000
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