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LiCu2NiF8

Alexandria ALEX

Alex-ID: agm060088043 · Space group: Cmmm (#65)

Basic Information

Formula
LiCu2NiF8
Alex-ID
agm060088043
Elements
4
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
133.31
ų
Cell a
4.6128
Å
Cell b
4.6128
Å
Cell c
6.2692
Å
α angle
90.00
°
β angle
90.00
°
γ angle
92.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiCu2NiF8
Li
1.00 · 8.3%
Cu
2.00 · 16.7%
Ni
1.00 · 8.3%
F
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0165
eV/atom
Formation energy
-2.0882
eV/atom
Corrected total energy
-52.4407
eV
Raw total energy
-50.2767
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
3.1332
Total magnetisation
5.0007
μB

Additional Information

Prototype ID

ABC2D8_377_spg2

Decomposition

LiCu2F6 NiF2

Computed at

2025-03-01 07:36:27

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: agm060088043).

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 agm060088043
data_agm060088043
_cell_length_a     4.61280
_cell_length_b     4.61280
_cell_length_c     6.26916
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  92.10139
_cell_volume       133.30511
_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 0.50000 0.00000 1.00000
  Cu1 Cu 0.00000 0.00000 0.24594 1.00000
  Cu2 Cu 0.00000 0.00000 0.75406 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  F1 F 0.70206 0.70206 0.74799 1.00000
  F2 F 0.80770 0.19230 0.50000 1.00000
  F3 F 0.29794 0.29794 0.74799 1.00000
  F4 F 0.29794 0.29794 0.25201 1.00000
  F5 F 0.19230 0.80770 0.50000 1.00000
  F6 F 0.70206 0.70206 0.25201 1.00000
  F7 F 0.80846 0.19154 0.00000 1.00000
  F8 F 0.19154 0.80846 0.00000 1.00000
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