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Li9Ni4Ag

Alexandria ALEX

Alex-ID: agm006046971 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
Li9Ni4Ag
Alex-ID
agm006046971
Elements
3
Sites
28
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
432.10
ų
Cell a
7.9440
Å
Cell b
7.9252
Å
Cell c
7.9252
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li9Ni4Ag
Li
18.00 · 64.3%
Ni
8.00 · 28.6%
Ag
2.00 · 7.1%

Energy & Stability

Energy above hull
0.0527
eV/atom
Formation energy
-0.0240
eV/atom
Corrected total energy
-87.0930
eV
Raw total energy
-87.0930
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0129
eV
DOS at Fermi level
15.0793
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C9_2_spg194

Decomposition

Li3Ag LiNi Li

Computed at

2023-08-07 10:40:10.788114

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: agm006046971).

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 agm006046971
data_agm006046971
_cell_length_a     7.94396
_cell_length_b     7.92516
_cell_length_c     7.92516
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       432.10012
_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 0.05616 0.81751 0.63502 1.00000
  Li2 Li 0.05616 0.81751 0.18249 1.00000
  Li3 Li 0.05616 0.36498 0.18249 1.00000
  Li4 Li 0.94384 0.18249 0.36498 1.00000
  Li5 Li 0.94384 0.18249 0.81751 1.00000
  Li6 Li 0.94384 0.63502 0.81751 1.00000
  Li7 Li 0.55616 0.18249 0.36498 1.00000
  Li8 Li 0.55616 0.18249 0.81751 1.00000
  Li9 Li 0.55616 0.63502 0.81751 1.00000
  Li10 Li 0.44384 0.81751 0.63502 1.00000
  Li11 Li 0.44384 0.81751 0.18249 1.00000
  Li12 Li 0.44384 0.36498 0.18249 1.00000
  Li13 Li 0.25000 0.45654 0.91307 1.00000
  Li14 Li 0.25000 0.45654 0.54346 1.00000
  Li15 Li 0.25000 0.08693 0.54346 1.00000
  Li16 Li 0.75000 0.54346 0.08693 1.00000
  Li17 Li 0.75000 0.54346 0.45654 1.00000
  Li18 Li 0.75000 0.91307 0.45654 1.00000
  Ni1 Ni 0.25000 0.10107 0.20213 1.00000
  Ni2 Ni 0.25000 0.10107 0.89893 1.00000
  Ni3 Ni 0.25000 0.79787 0.89893 1.00000
  Ni4 Ni 0.75000 0.89893 0.79787 1.00000
  Ni5 Ni 0.75000 0.89893 0.10107 1.00000
  Ni6 Ni 0.75000 0.20213 0.10107 1.00000
  Ni7 Ni 0.00000 0.00000 0.00000 1.00000
  Ni8 Ni 0.50000 0.00000 0.00000 1.00000
  Ag1 Ag 0.25000 0.66667 0.33333 1.00000
  Ag2 Ag 0.75000 0.33333 0.66667 1.00000
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