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NaLiSn2F6

Alexandria ALEX

Alex-ID: agm004956663 · Space group: R3 (#146)

Basic Information

Formula
NaLiSn2F6
Alex-ID
agm004956663
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
160.38
ų
Cell a
6.0502
Å
Cell b
6.0508
Å
Cell c
6.1488
Å
α angle
60.52
°
β angle
60.53
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
NaLiSn2F6
Na
1.00 · 10.0%
Li
1.00 · 10.0%
Sn
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0393
eV/atom
Formation energy
-2.7683
eV/atom
Corrected total energy
-47.4447
eV
Raw total energy
-47.4447
eV

Electronic Structure

Indirect band gap
4.0749
eV
Direct band gap
4.0916
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

NaSn2F5 LiF

Computed at

2022-07-26 15:56:42.803166

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: agm004956663).

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 agm004956663
data_agm004956663
_cell_length_a     6.05025
_cell_length_b     6.05082
_cell_length_c     6.14882
_cell_angle_alpha  60.51576
_cell_angle_beta   60.53120
_cell_angle_gamma  59.97018
_cell_volume       160.38225
_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 0.80690 0.80699 0.57901 1.00000
  Li1 Li 0.30833 0.30840 0.07470 1.00000
  Sn1 Sn 0.51348 0.51352 0.45955 1.00000
  Sn2 Sn 0.01652 0.01660 0.95022 1.00000
  F1 F 0.61278 0.12328 0.23130 1.00000
  F2 F 0.12321 0.03258 0.23136 1.00000
  F3 F 0.03268 0.61289 0.23122 1.00000
  F4 F 0.49695 0.62180 0.75252 1.00000
  F5 F 0.62190 0.12860 0.75270 1.00000
  F6 F 0.12883 0.49693 0.75261 1.00000
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