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LiNi3Ge2

Alexandria ALEX

Alex-ID: agm005602728 · Space group: C2/m (#12)

Basic Information

Formula
LiNi3Ge2
Alex-ID
agm005602728
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.21
ų
Cell a
3.8437
Å
Cell b
8.5573
Å
Cell c
8.3888
Å
α angle
115.50
°
β angle
90.00
°
γ angle
102.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi3Ge2
Li
3.00 · 16.7%
Ni
9.00 · 50.0%
Ge
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.2959
eV/atom
Corrected total energy
-90.8273
eV
Raw total energy
-90.8273
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.1838
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2077_spg12

Decomposition

LiNi2Ge Li3(NiGe)2 Ni5Ge3

Computed at

2023-08-22 12:44:37.566611

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: agm005602728).

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 agm005602728
data_agm005602728
_cell_length_a     3.84369
_cell_length_b     8.55731
_cell_length_c     8.38880
_cell_angle_alpha  115.50058
_cell_angle_beta   90.00000
_cell_angle_gamma  102.97848
_cell_volume       241.20827
_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 0.13164 0.26329 0.71533 1.00000
  Li2 Li 0.86836 0.73671 0.28467 1.00000
  Li3 Li 0.00000 0.00000 0.00000 1.00000
  Ni1 Ni 0.04213 0.08427 0.34345 1.00000
  Ni2 Ni 0.95787 0.91573 0.65655 1.00000
  Ni3 Ni 0.20236 0.40472 0.40949 1.00000
  Ni4 Ni 0.79764 0.59528 0.59051 1.00000
  Ni5 Ni 0.60913 0.21826 0.16907 1.00000
  Ni6 Ni 0.39087 0.78174 0.83093 1.00000
  Ni7 Ni 0.50000 0.00000 0.50000 1.00000
  Ni8 Ni 0.30294 0.60588 0.02079 1.00000
  Ni9 Ni 0.69706 0.39412 0.97921 1.00000
  Ge1 Ge 0.19511 0.39022 0.13214 1.00000
  Ge2 Ge 0.80489 0.60978 0.86786 1.00000
  Ge3 Ge 0.45980 0.91961 0.17661 1.00000
  Ge4 Ge 0.54020 0.08039 0.82339 1.00000
  Ge5 Ge 0.35941 0.71881 0.51578 1.00000
  Ge6 Ge 0.64059 0.28119 0.48422 1.00000
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