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Li2CdNiF8

Alexandria ALEX

Alex-ID: agm004890366 · Space group: I-4m2 (#119)

Basic Information

Formula
Li2CdNiF8
Alex-ID
agm004890366
Elements
4
Sites
12
Space group
I-4m2 (#119)
Crystal system
tetragonal
Volume
149.39
ų
Cell a
5.8128
Å
Cell b
5.8128
Å
Cell c
5.8128
Å
α angle
113.23
°
β angle
113.23
°
γ angle
102.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2CdNiF8
Li
2.00 · 16.7%
Cd
1.00 · 8.3%
Ni
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.1709
eV/atom
Formation energy
-2.1805
eV/atom
Corrected total energy
-48.0654
eV
Raw total energy
-45.9014
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3583
Total magnetisation
1.3063
μB

Additional Information

Prototype ID

ABC2D8_296_spg119

Decomposition

Li2NiF6 CdF2

Computed at

2023-01-01 22:26:45.650893

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: agm004890366).

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 agm004890366
data_agm004890366
_cell_length_a     5.81279
_cell_length_b     5.81279
_cell_length_c     5.81279
_cell_angle_alpha  113.23428
_cell_angle_beta   113.23428
_cell_angle_gamma  102.18193
_cell_volume       149.39017
_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 0.75000 0.25000 0.50000 1.00000
  Li2 Li 0.50000 0.50000 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  F1 F 0.37149 0.04797 0.32352 1.00000
  F2 F 0.29149 0.50540 0.21391 1.00000
  F3 F 0.29149 0.07758 0.78609 1.00000
  F4 F 0.72445 0.04797 0.67648 1.00000
  F5 F 0.92242 0.70851 0.21391 1.00000
  F6 F 0.95203 0.27555 0.32352 1.00000
  F7 F 0.95203 0.62851 0.67648 1.00000
  F8 F 0.49460 0.70851 0.78609 1.00000
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