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LiP

Alexandria ALEX

Alex-ID: agm004464800 · Space group: P4/m (#83)

Basic Information

Formula
LiP
Alex-ID
agm004464800
Elements
2
Sites
16
Space group
P4/m (#83)
Crystal system
tetragonal
Volume
448.97
ų
Cell a
11.6890
Å
Cell b
11.6890
Å
Cell c
3.2860
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
LiP
Li
8.00 · 50.0%
P
8.00 · 50.0%

Energy & Stability

Energy above hull
0.1573
eV/atom
Formation energy
-0.3643
eV/atom
Corrected total energy
-64.4176
eV
Raw total energy
-64.4176
eV

Electronic Structure

Indirect band gap
1.2175
eV
Direct band gap
1.5709
eV
DOS at Fermi level
-0.0129
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2969_spg83

Decomposition

LiP

Computed at

2022-05-30 08:20:41.464573

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: agm004464800).

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 agm004464800
data_agm004464800
_cell_length_a     11.68900
_cell_length_b     11.68900
_cell_length_c     3.28595
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       448.96829
_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 0.67461 0.62331 0.50000 1.00000
  Li2 Li 0.32539 0.37669 0.50000 1.00000
  Li3 Li 0.37669 0.67461 0.50000 1.00000
  Li4 Li 0.62331 0.32539 0.50000 1.00000
  Li5 Li 0.95155 0.39232 0.00000 1.00000
  Li6 Li 0.04845 0.60768 0.00000 1.00000
  Li7 Li 0.60768 0.95155 0.00000 1.00000
  Li8 Li 0.39232 0.04845 0.00000 1.00000
  P1 P 0.79513 0.44961 0.50000 1.00000
  P2 P 0.20487 0.55039 0.50000 1.00000
  P3 P 0.55039 0.79513 0.50000 1.00000
  P4 P 0.44961 0.20487 0.50000 1.00000
  P5 P 0.83666 0.57357 0.00000 1.00000
  P6 P 0.16334 0.42643 0.00000 1.00000
  P7 P 0.42643 0.83666 0.00000 1.00000
  P8 P 0.57357 0.16334 0.00000 1.00000
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