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LiNi9Ge2

Alexandria ALEX

Alex-ID: agm005833337 · Space group: P4/mmm (#123)

Alexandria Database API

Basic Information

Formula
LiNi9Ge2
Alex-ID
agm005833337
Elements
3
Sites
12
Space group
P4/mmm (#123)
Crystal system
tetragonal
Volume
135.33
ų
Cell a
3.5819
Å
Cell b
3.5819
Å
Cell c
10.5481
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi9Ge2
Li
1.00 · 8.3%
Ni
9.00 · 75.0%
Ge
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0458
eV/atom
Formation energy
-0.1697
eV/atom
Corrected total energy
-65.2396
eV
Raw total energy
-65.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0017
eV
DOS at Fermi level
11.1690
Total magnetisation
2.1282
μB

Additional Information

Prototype ID

AB2C9_10_spg123

Decomposition

LiNi2Ge Ni3Ge Ni

Computed at

2023-07-24 10:45:45.909451

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: agm005833337).

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 agm005833337
data_agm005833337
_cell_length_a     3.58188
_cell_length_b     3.58188
_cell_length_c     10.54810
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       135.33085
_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 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.50000 0.50000 0.00000 1.00000
  Ni2 Ni 0.50000 0.50000 0.33295 1.00000
  Ni3 Ni 0.50000 0.50000 0.66705 1.00000
  Ni4 Ni 0.50000 0.00000 0.16432 1.00000
  Ni5 Ni 0.50000 0.00000 0.50000 1.00000
  Ni6 Ni 0.50000 0.00000 0.83568 1.00000
  Ni7 Ni 0.00000 0.50000 0.16432 1.00000
  Ni8 Ni 0.00000 0.50000 0.50000 1.00000
  Ni9 Ni 0.00000 0.50000 0.83568 1.00000
  Ge1 Ge 0.00000 0.00000 0.32867 1.00000
  Ge2 Ge 0.00000 0.00000 0.67133 1.00000
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