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Ba2Li3NiF12

Alexandria ALEX

Alex-ID: agm004497115 · Space group: R-3m (#166)

Basic Information

Formula
Ba2Li3NiF12
Alex-ID
agm004497115
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
252.42
ų
Cell a
6.9372
Å
Cell b
6.9372
Å
Cell c
6.9372
Å
α angle
63.12
°
β angle
63.12
°
γ angle
63.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li3NiF12
Ba
2.00 · 11.1%
Li
3.00 · 16.7%
Ni
1.00 · 5.6%
F
12.00 · 66.7%

Energy & Stability

Energy above hull
0.1178
eV/atom
Formation energy
-2.8181
eV/atom
Corrected total energy
-83.1433
eV
Raw total energy
-80.9792
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0305
eV
DOS at Fermi level
12.0541
Total magnetisation
1.1079
μB

Additional Information

Prototype ID

AB2C3D12_24_spg166

Decomposition

BaF6 BaNiF6 LiF BaF2

Computed at

2022-06-20 05:12:56.584281

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: agm004497115).

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 agm004497115
data_agm004497115
_cell_length_a     6.93725
_cell_length_b     6.93725
_cell_length_c     6.93725
_cell_angle_alpha  63.12215
_cell_angle_beta   63.12215
_cell_angle_gamma  63.12215
_cell_volume       252.42049
_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
  Ba1 Ba 0.64602 0.64602 0.64602 1.00000
  Ba2 Ba 0.35398 0.35398 0.35398 1.00000
  Li1 Li 0.50000 0.00000 0.00000 1.00000
  Li2 Li 0.00000 0.50000 0.00000 1.00000
  Li3 Li 0.00000 0.00000 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  F1 F 0.36979 0.36979 0.93885 1.00000
  F2 F 0.94044 0.94044 0.29578 1.00000
  F3 F 0.29578 0.94044 0.94044 1.00000
  F4 F 0.93885 0.36979 0.36979 1.00000
  F5 F 0.94044 0.29578 0.94044 1.00000
  F6 F 0.36979 0.93885 0.36979 1.00000
  F7 F 0.63021 0.63021 0.06115 1.00000
  F8 F 0.05956 0.05956 0.70422 1.00000
  F9 F 0.70422 0.05956 0.05956 1.00000
  F10 F 0.06115 0.63021 0.63021 1.00000
  F11 F 0.05956 0.70422 0.05956 1.00000
  F12 F 0.63021 0.06115 0.63021 1.00000
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