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HEAS Data Platform · Materials Science Database

Li5(NiP)3

Alexandria ALEX

Alex-ID: agm005508640 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
Li5(NiP)3
Alex-ID
agm005508640
Elements
3
Sites
11
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
212.58
ų
Cell a
7.7917
Å
Cell b
7.7917
Å
Cell c
4.0435
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li5(NiP)3
Li
5.00 · 45.5%
Ni
3.00 · 27.3%
P
3.00 · 27.3%

Energy & Stability

Energy above hull
0.4332
eV/atom
Formation energy
-0.1974
eV/atom
Corrected total energy
-45.3223
eV
Raw total energy
-45.3223
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0286
eV
DOS at Fermi level
2.1494
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_1_spg189

Decomposition

Li(Ni2P)2 Li5Ni9P7 Li3P

Computed at

2023-03-15 10:33:08.835549

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: agm005508640).

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 agm005508640
data_agm005508640
_cell_length_a     7.79171
_cell_length_b     7.79171
_cell_length_c     4.04351
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00675
_cell_volume       212.58178
_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 0.26942 0.99993 0.50000 1.00000
  Li2 Li 0.99993 0.26942 0.50000 1.00000
  Li3 Li 0.73052 0.73052 0.50000 1.00000
  Li4 Li 0.33331 0.66669 0.50000 1.00000
  Li5 Li 0.66669 0.33331 0.50000 1.00000
  Ni1 Ni 0.63472 0.00001 0.50000 1.00000
  Ni2 Ni 0.00001 0.63472 0.50000 1.00000
  Ni3 Ni 0.36532 0.36532 0.50000 1.00000
  P1 P 0.63671 0.00002 0.00000 1.00000
  P2 P 0.00002 0.63671 0.00000 1.00000
  P3 P 0.36336 0.36336 0.00000 1.00000
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