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LiNiP

Alexandria ALEX

Alex-ID: agm003270751 · Space group: P6_3mc (#186)

Basic Information

Formula
LiNiP
Alex-ID
agm003270751
Elements
3
Sites
6
Space group
P6_3mc (#186)
Crystal system
hexagonal
Volume
71.91
ų
Cell a
3.8969
Å
Cell b
5.4675
Å
Cell c
3.8969
Å
α angle
90.00
°
β angle
120.00
°
γ angle
90.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiNiP
Ni
2.00 · 33.3%
P
2.00 · 33.3%
Li
2.00 · 33.3%

Energy & Stability

Energy above hull
0.1225
eV/atom
Formation energy
-0.5412
eV/atom
Corrected total energy
-29.4622
eV
Raw total energy
-29.4622
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2013
eV
DOS at Fermi level
2.4730
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3_spg194

Decomposition

LiNiP

Computed at

2016-04-14 23:06:58

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: agm003270751).

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 agm003270751
data_agm003270751
_cell_length_a     3.89694
_cell_length_b     5.46753
_cell_length_c     3.89690
_cell_angle_alpha  90.00106
_cell_angle_beta   119.99947
_cell_angle_gamma  90.00624
_cell_volume       71.90612
_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
  Ni1 Ni 0.13031 0.76022 0.39946 1.00000
  Ni2 Ni 0.46364 0.26022 0.06612 1.00000
  P1 P 0.13048 0.18733 0.39957 1.00000
  P2 P 0.46382 0.68733 0.06626 1.00000
  Li1 Li 0.79737 0.47443 0.73307 1.00000
  Li2 Li 0.79736 0.97443 0.73306 1.00000
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