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Li2NiF4

Alexandria ALEX

Alex-ID: agm005849697 · Space group: Pbam (#55)

Basic Information

Formula
Li2NiF4
Alex-ID
agm005849697
Elements
3
Sites
14
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
143.96
ų
Cell a
2.9910
Å
Cell b
4.9648
Å
Cell c
9.6944
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2NiF4
Li
4.00 · 28.6%
Ni
2.00 · 14.3%
F
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-2.7176
eV/atom
Corrected total energy
-68.6332
eV
Raw total energy
-64.3052
eV

Electronic Structure

Indirect band gap
5.3339
eV
Direct band gap
5.4319
eV
DOS at Fermi level
0.0000
Total magnetisation
3.9887
μB

Additional Information

Prototype ID

AB2C4_67_spg55

Decomposition

Li2NiF4

Computed at

2023-10-13 17:59:55

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: agm005849697).

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 agm005849697
data_agm005849697
_cell_length_a     2.99100
_cell_length_b     4.96485
_cell_length_c     9.69444
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       143.96131
_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 0.98025 0.28665 1.00000
  Li2 Li 0.50000 0.51975 0.78665 1.00000
  Li3 Li 0.50000 0.48025 0.21335 1.00000
  Li4 Li 0.50000 0.01975 0.71335 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.00000 0.77046 0.82833 1.00000
  F2 F 0.00000 0.27046 0.67167 1.00000
  F3 F 0.50000 0.78666 0.08938 1.00000
  F4 F 0.50000 0.28666 0.41062 1.00000
  F5 F 0.50000 0.71334 0.58938 1.00000
  F6 F 0.50000 0.21334 0.91062 1.00000
  F7 F 0.00000 0.72954 0.32833 1.00000
  F8 F 0.00000 0.22954 0.17167 1.00000
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