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Li4ReF8

Alexandria ALEX

Alex-ID: agm097501148 · Space group: P1 (#1)

Basic Information

Formula
Li4ReF8
Alex-ID
agm097501148
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
172.98
ų
Cell a
5.4646
Å
Cell b
6.0074
Å
Cell c
6.0880
Å
α angle
59.96
°
β angle
90.04
°
γ angle
89.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4ReF8
Li
4.00 · 30.8%
Re
1.00 · 7.7%
F
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1102
eV/atom
Formation energy
-2.7944
eV/atom
Corrected total energy
-67.7956
eV
Raw total energy
-67.7956
eV

Electronic Structure

Indirect band gap
1.6689
eV
Direct band gap
1.7842
eV
DOS at Fermi level
0.0000
Total magnetisation
3.0000
μB

Additional Information

Prototype ID

AB4C8_344_spg12

Decomposition

Li2ReF6 LiF

Computed at

2025-06-16 10:42:25

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: agm097501148).

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 agm097501148
data_agm097501148
_cell_length_a     5.46456
_cell_length_b     6.00737
_cell_length_c     6.08796
_cell_angle_alpha  59.96002
_cell_angle_beta   90.03670
_cell_angle_gamma  89.17704
_cell_volume       172.98333
_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 0.00396 0.00382 0.99773 1.00000
  Li2 Li 0.09649 0.96456 0.51741 1.00000
  Li3 Li 0.93033 0.48471 0.49325 1.00000
  Li4 Li 0.95092 0.48410 0.01509 1.00000
  Re1 Re 0.50212 0.01132 0.99570 1.00000
  F1 F 0.74119 0.15954 0.12979 1.00000
  F2 F 0.73759 0.15844 0.71167 1.00000
  F3 F 0.90558 0.66927 0.66364 1.00000
  F4 F 0.75406 0.72210 0.13798 1.00000
  F5 F 0.25518 0.29053 0.85999 1.00000
  F6 F 0.09151 0.32259 0.33981 1.00000
  F7 F 0.26742 0.86446 0.28284 1.00000
  F8 F 0.26365 0.86456 0.85510 1.00000
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