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LiNiSnF6

Alexandria ALEX

Alex-ID: agm005102305 · Space group: P4_2nm (#102)

Alexandria Database API

Basic Information

Formula
LiNiSnF6
Alex-ID
agm005102305
Elements
4
Sites
18
Space group
P4_2nm (#102)
Crystal system
tetragonal
Volume
231.14
ų
Cell a
4.8842
Å
Cell b
4.8842
Å
Cell c
9.6890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiSnF6
Li
2.00 · 11.1%
Ni
2.00 · 11.1%
Sn
2.00 · 11.1%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1171
eV/atom
Formation energy
-2.5559
eV/atom
Corrected total energy
-86.4535
eV
Raw total energy
-82.1255
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0526
eV
DOS at Fermi level
5.5687
Total magnetisation
2.8016
μB

Additional Information

Prototype ID

ABCD6_13_spg102

Decomposition

Li2SnF6 SnF3 NiF2 Ni

Computed at

2022-08-09 00:53:56.172042

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: agm005102305).

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 agm005102305
data_agm005102305
_cell_length_a     4.88420
_cell_length_b     4.88420
_cell_length_c     9.68902
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       231.13514
_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 0.50000 0.50000 0.49862 1.00000
  Li2 Li 0.00000 0.00000 0.99862 1.00000
  Ni1 Ni 0.50000 0.50000 0.16672 1.00000
  Ni2 Ni 0.00000 0.00000 0.66672 1.00000
  Sn1 Sn 0.50000 0.50000 0.83228 1.00000
  Sn2 Sn 0.00000 0.00000 0.33228 1.00000
  F1 F 0.19732 0.80268 0.50890 1.00000
  F2 F 0.80268 0.19732 0.50890 1.00000
  F3 F 0.30268 0.30268 0.00890 1.00000
  F4 F 0.69732 0.69732 0.00890 1.00000
  F5 F 0.20513 0.79487 0.16270 1.00000
  F6 F 0.79487 0.20513 0.16270 1.00000
  F7 F 0.29487 0.29487 0.66270 1.00000
  F8 F 0.70513 0.70513 0.66270 1.00000
  F9 F 0.81357 0.18643 0.82959 1.00000
  F10 F 0.18643 0.81357 0.82959 1.00000
  F11 F 0.68643 0.68643 0.32959 1.00000
  F12 F 0.31357 0.31357 0.32959 1.00000
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