Navigation

HEAS Data Platform · Materials Science Database

Li2Ni5F12

Alexandria ALEX

Alex-ID: agm005668565 · Space group: C2/m (#12)

Basic Information

Formula
Li2Ni5F12
Alex-ID
agm005668565
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
209.44
ų
Cell a
5.8467
Å
Cell b
6.0528
Å
Cell c
7.1494
Å
α angle
106.59
°
β angle
90.00
°
γ angle
118.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2Ni5F12
Li
2.00 · 10.5%
Ni
5.00 · 26.3%
F
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1310
eV/atom
Formation energy
-2.2220
eV/atom
Corrected total energy
-92.0112
eV
Raw total energy
-81.1912
eV

Electronic Structure

Indirect band gap
3.7134
eV
Direct band gap
3.7734
eV
DOS at Fermi level
0.0000
Total magnetisation
10.0000
μB

Additional Information

Prototype ID

A2B5C12_277_spg12

Decomposition

Li2NiF4 NiF2

Computed at

2023-06-25 22:21:50.688871

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: agm005668565).

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 agm005668565
data_agm005668565
_cell_length_a     5.84670
_cell_length_b     6.05277
_cell_length_c     7.14936
_cell_angle_alpha  106.58765
_cell_angle_beta   90.00000
_cell_angle_gamma  118.88005
_cell_volume       209.43571
_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 0.76501 0.00000 1.00000 1.00000
  Li2 Li 0.23499 1.00000 0.00000 1.00000
  Ni1 Ni 0.33848 0.67695 0.63698 1.00000
  Ni2 Ni 0.26024 0.52047 0.02996 1.00000
  Ni3 Ni 0.00000 0.00000 0.50000 1.00000
  Ni4 Ni 0.73976 0.47953 0.97004 1.00000
  Ni5 Ni 0.66152 0.32305 0.36302 1.00000
  F1 F 0.93401 0.86801 0.15622 1.00000
  F2 F 0.07863 0.61856 0.85388 1.00000
  F3 F 0.53993 0.61856 0.85388 1.00000
  F4 F 0.09670 0.73181 0.49350 1.00000
  F5 F 0.63511 0.73181 0.49350 1.00000
  F6 F 0.53385 0.06771 0.82824 1.00000
  F7 F 0.46615 0.93229 0.17176 1.00000
  F8 F 0.90330 0.26819 0.50650 1.00000
  F9 F 0.36489 0.26819 0.50650 1.00000
  F10 F 0.92137 0.38144 0.14612 1.00000
  F11 F 0.46007 0.38144 0.14612 1.00000
  F12 F 0.06599 0.13199 0.84378 1.00000
Get direct link