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HEAS Data Platform · Materials Science Database

LiAlNiF6

Alexandria ALEX

Alex-ID: agm019095945 · Space group: P321 (#150)

Alexandria Database API

Basic Information

Formula
LiAlNiF6
Alex-ID
agm019095945
Elements
4
Sites
27
Space group
P321 (#150)
Crystal system
trigonal
Volume
282.13
ų
Cell a
8.4534
Å
Cell b
8.4534
Å
Cell c
4.5590
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiAlNiF6
Li
3.00 · 11.1%
Al
3.00 · 11.1%
Ni
3.00 · 11.1%
F
18.00 · 66.7%

Energy & Stability

Energy above hull
0.0026
eV/atom
Formation energy
-3.1556
eV/atom
Corrected total energy
-145.1016
eV
Raw total energy
-138.6095
eV

Electronic Structure

Indirect band gap
5.4465
eV
Direct band gap
5.4465
eV
DOS at Fermi level
0.0000
Total magnetisation
6.1818
μB

Additional Information

Prototype ID

ABCD6_33_spg150

Decomposition

LiAlNiF6

Computed at

2025-01-18 11:46:40

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: agm019095945).

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 agm019095945
data_agm019095945
_cell_length_a     8.45336
_cell_length_b     8.45336
_cell_length_c     4.55898
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       282.13486
_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 0.69966 0.00000 0.50000 1.00000
  Li2 Li 0.30034 0.30034 0.50000 1.00000
  Li3 Li 0.00000 0.69966 0.50000 1.00000
  Al1 Al 0.66667 0.33333 0.49256 1.00000
  Al2 Al 0.33333 0.66667 0.50744 1.00000
  Al3 Al 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.64303 0.64303 0.00000 1.00000
  Ni2 Ni 0.00000 0.35697 0.00000 1.00000
  Ni3 Ni 0.35697 0.00000 0.00000 1.00000
  F1 F 0.88771 0.79184 0.22073 1.00000
  F2 F 0.90413 0.11229 0.22073 1.00000
  F3 F 0.20816 0.09587 0.22073 1.00000
  F4 F 0.09587 0.20816 0.77927 1.00000
  F5 F 0.11229 0.90413 0.77927 1.00000
  F6 F 0.79184 0.88771 0.77927 1.00000
  F7 F 0.54953 0.42215 0.26528 1.00000
  F8 F 0.57785 0.12738 0.26528 1.00000
  F9 F 0.87262 0.45047 0.26528 1.00000
  F10 F 0.12738 0.57785 0.73472 1.00000
  F11 F 0.45047 0.87262 0.73472 1.00000
  F12 F 0.42215 0.54953 0.73472 1.00000
  F13 F 0.21879 0.46015 0.28199 1.00000
  F14 F 0.53985 0.75864 0.28199 1.00000
  F15 F 0.24136 0.78121 0.28199 1.00000
  F16 F 0.75864 0.53985 0.71801 1.00000
  F17 F 0.78121 0.24136 0.71801 1.00000
  F18 F 0.46015 0.21879 0.71801 1.00000
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