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HEAS Data Platform · Materials Science Database

Li2FeNiF6

Alexandria ALEX

Alex-ID: agm004972052 · Space group: R3 (#146)

Basic Information

Formula
Li2FeNiF6
Alex-ID
agm004972052
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
108.63
ų
Cell a
5.1612
Å
Cell b
5.1835
Å
Cell c
5.6131
Å
α angle
89.82
°
β angle
118.26
°
γ angle
120.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2FeNiF6
Li
2.00 · 20.0%
Fe
1.00 · 10.0%
Ni
1.00 · 10.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
-2.7162
eV/atom
Corrected total energy
-53.7592
eV
Raw total energy
-48.8622
eV

Electronic Structure

Indirect band gap
3.5221
eV
Direct band gap
3.5413
eV
DOS at Fermi level
0.0000
Total magnetisation
6.0000
μB

Additional Information

Prototype ID

ABC2D6_266_spg146

Decomposition

Li2NiF4 FeF2

Computed at

2022-07-25 08:37:23.833760

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: agm004972052).

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 agm004972052
data_agm004972052
_cell_length_a     5.16125
_cell_length_b     5.18351
_cell_length_c     5.61314
_cell_angle_alpha  89.81681
_cell_angle_beta   118.26089
_cell_angle_gamma  120.27014
_cell_volume       108.62540
_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 0.58471 0.78542 0.35314 1.00000
  Li2 Li 0.59085 0.29861 0.86408 1.00000
  Fe1 Fe 0.99637 0.49804 0.47884 1.00000
  Ni1 Ni 0.98959 0.99480 0.96970 1.00000
  F1 F 0.49229 0.90292 0.69322 1.00000
  F2 F 0.49100 0.09326 0.19353 1.00000
  F3 F 0.80431 0.71620 0.18116 1.00000
  F4 F 0.10913 0.39090 0.18302 1.00000
  F5 F 0.80009 0.59734 0.69309 1.00000
  F6 F 0.10725 0.20017 0.69274 1.00000
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