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LiNi

Alexandria ALEX

Alex-ID: agm004464883 · Space group: P2_12_12_1 (#19)

Basic Information

Formula
LiNi
Alex-ID
agm004464883
Elements
2
Sites
16
Space group
P2_12_12_1 (#19)
Crystal system
orthorhombic
Volume
186.08
ų
Cell a
4.9528
Å
Cell b
4.5570
Å
Cell c
8.2449
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNi
Li
8.00 · 50.0%
Ni
8.00 · 50.0%

Energy & Stability

Energy above hull
0.0747
eV/atom
Formation energy
0.0183
eV/atom
Corrected total energy
-61.2887
eV
Raw total energy
-61.2887
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0461
eV
DOS at Fermi level
13.6528
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB_2255_spg19

Decomposition

LiNi

Computed at

2022-05-30 08:20:21.569011

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: agm004464883).

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 agm004464883
data_agm004464883
_cell_length_a     4.95280
_cell_length_b     4.55697
_cell_length_c     8.24485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       186.08417
_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 0.36780 0.24098 0.00011 1.00000
  Li2 Li 0.86780 0.25902 0.99989 1.00000
  Li3 Li 0.63220 0.74098 0.49989 1.00000
  Li4 Li 0.13220 0.75902 0.50011 1.00000
  Li5 Li 0.11048 0.05023 0.75035 1.00000
  Li6 Li 0.61048 0.44977 0.24965 1.00000
  Li7 Li 0.88952 0.55023 0.74965 1.00000
  Li8 Li 0.38952 0.94977 0.25035 1.00000
  Ni1 Ni 0.64649 0.77577 0.98815 1.00000
  Ni2 Ni 0.14649 0.72423 0.01185 1.00000
  Ni3 Ni 0.35351 0.27577 0.51185 1.00000
  Ni4 Ni 0.85351 0.22423 0.48815 1.00000
  Ni5 Ni 0.39999 0.56007 0.76432 1.00000
  Ni6 Ni 0.89999 0.93993 0.23568 1.00000
  Ni7 Ni 0.60001 0.06007 0.73568 1.00000
  Ni8 Ni 0.10001 0.43993 0.26432 1.00000
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