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LiGaNi6

Alexandria ALEX

Alex-ID: agm005750058 · Space group: Fmmm (#69)

Basic Information

Formula
LiGaNi6
Alex-ID
agm005750058
Elements
3
Sites
8
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
89.85
ų
Cell a
4.3214
Å
Cell b
4.3214
Å
Cell c
5.6666
Å
α angle
105.09
°
β angle
105.09
°
γ angle
108.50
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiGaNi6
Li
1.00 · 12.5%
Ga
1.00 · 12.5%
Ni
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0394
eV/atom
Formation energy
-0.1268
eV/atom
Corrected total energy
-40.6611
eV
Raw total energy
-40.6611
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0080
eV
DOS at Fermi level
10.6104
Total magnetisation
2.0031
μB

Additional Information

Prototype ID

ABC6_839_spg69

Decomposition

LiGaNi2 Ni

Computed at

2023-07-24 22:47:48.865563

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: agm005750058).

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 agm005750058
data_agm005750058
_cell_length_a     4.32142
_cell_length_b     4.32145
_cell_length_c     5.66662
_cell_angle_alpha  105.08901
_cell_angle_beta   105.08725
_cell_angle_gamma  108.49753
_cell_volume       89.84553
_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
  Ga1 Ga 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.62814 0.12817 0.25631 1.00000
  Ni2 Ni 0.87180 0.37185 0.74369 1.00000
  Ni3 Ni 0.24808 0.24811 0.49624 1.00000
  Ni4 Ni 0.12820 0.62815 0.25631 1.00000
  Ni5 Ni 0.37186 0.87183 0.74369 1.00000
  Ni6 Ni 0.75192 0.75189 0.50376 1.00000
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