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Na5LiF5

Alexandria ALEX

Alex-ID: agm003672832 · Space group: C2/m (#12)

Basic Information

Formula
Na5LiF5
Alex-ID
agm003672832
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
153.15
ų
Cell a
4.6876
Å
Cell b
5.7078
Å
Cell c
6.6102
Å
α angle
106.59
°
β angle
90.00
°
γ angle
114.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Na5LiF5
Na
5.00 · 45.5%
Li
1.00 · 9.1%
F
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1186
eV/atom
Formation energy
-2.6077
eV/atom
Corrected total energy
-44.2967
eV
Raw total energy
-44.2967
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.8071
eV
DOS at Fermi level
1.4640
Total magnetisation
0.7698
μB

Additional Information

Prototype ID

AB5C5_41_spg12

Decomposition

LiF Na NaF

Computed at

2022-04-09 14:24:54.965084

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: agm003672832).

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 agm003672832
data_agm003672832
_cell_length_a     4.68759
_cell_length_b     5.70783
_cell_length_c     6.61022
_cell_angle_alpha  106.59226
_cell_angle_beta   90.00000
_cell_angle_gamma  114.24432
_cell_volume       153.15160
_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
  Na1 Na 0.67421 0.34842 0.32199 1.00000
  Na2 Na 0.66757 0.33513 0.84438 1.00000
  Na3 Na 0.00000 0.00000 0.50000 1.00000
  Na4 Na 0.33243 0.66487 0.15562 1.00000
  Na5 Na 0.32579 0.65158 0.67801 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
  F1 F 0.84677 0.69353 0.15474 1.00000
  F2 F 0.83849 0.67697 0.68384 1.00000
  F3 F 0.50000 0.00000 0.00000 1.00000
  F4 F 0.16151 0.32303 0.31616 1.00000
  F5 F 0.15323 0.30647 0.84526 1.00000
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