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LiNi7Ge4

Alexandria ALEX

Alex-ID: agm003664533 · Space group: C2/m (#12)

Basic Information

Formula
LiNi7Ge4
Alex-ID
agm003664533
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
158.15
ų
Cell a
4.1866
Å
Cell b
7.3494
Å
Cell c
5.7568
Å
α angle
83.18
°
β angle
68.68
°
γ angle
73.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi7Ge4
Li
1.00 · 8.3%
Ni
7.00 · 58.3%
Ge
4.00 · 33.3%

Energy & Stability

Energy above hull
0.1927
eV/atom
Formation energy
-0.1363
eV/atom
Corrected total energy
-62.5061
eV
Raw total energy
-62.5061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.1377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

LiNi2Ge Ni5Ge3

Computed at

2022-04-20 10:55:53.782571

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: agm003664533).

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 agm003664533
data_agm003664533
_cell_length_a     4.18661
_cell_length_b     7.34937
_cell_length_c     5.75681
_cell_angle_alpha  83.17933
_cell_angle_beta   68.67718
_cell_angle_gamma  73.45144
_cell_volume       158.14836
_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 0.78406 0.88270 0.54918 1.00000
  Ni2 Ni 0.21594 0.11730 0.45082 1.00000
  Ni3 Ni 0.08304 0.66040 0.17351 1.00000
  Ni4 Ni 0.91696 0.33960 0.82649 1.00000
  Ni5 Ni 0.36087 0.55735 0.72091 1.00000
  Ni6 Ni 0.50000 0.00000 0.00000 1.00000
  Ni7 Ni 0.63913 0.44265 0.27909 1.00000
  Ge1 Ge 0.58055 0.21451 0.62438 1.00000
  Ge2 Ge 0.41945 0.78549 0.37562 1.00000
  Ge3 Ge 0.71737 0.67390 0.89137 1.00000
  Ge4 Ge 0.28263 0.32610 0.10863 1.00000
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