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Li2P3

Alexandria ALEX

Alex-ID: agm005505800 · Space group: Fdd2 (#43)

Basic Information

Formula
Li2P3
Alex-ID
agm005505800
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
161.62
ų
Cell a
8.3103
Å
Cell b
6.7944
Å
Cell c
5.8472
Å
α angle
81.83
°
β angle
54.03
°
γ angle
44.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li2P3
Li
4.00 · 40.0%
P
6.00 · 60.0%

Energy & Stability

Energy above hull
0.2054
eV/atom
Formation energy
-0.2347
eV/atom
Corrected total energy
-42.4614
eV
Raw total energy
-42.4614
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.2349
eV
DOS at Fermi level
0.7536
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_926_spg43

Decomposition

LiP Li3P7

Computed at

2023-03-20 06:56:25.383259

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: agm005505800).

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 agm005505800
data_agm005505800
_cell_length_a     8.31030
_cell_length_b     6.79437
_cell_length_c     5.84723
_cell_angle_alpha  81.82942
_cell_angle_beta   54.02614
_cell_angle_gamma  44.14444
_cell_volume       161.61602
_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 0.48103 0.44161 0.78898 1.00000
  Li2 Li 0.28838 0.78898 0.44161 1.00000
  Li3 Li 0.80839 0.76897 0.96162 1.00000
  Li4 Li 0.46102 0.96162 0.76897 1.00000
  P1 P 0.47213 0.25458 0.43920 1.00000
  P2 P 0.83409 0.43920 0.25458 1.00000
  P3 P 0.99542 0.77787 0.41591 1.00000
  P4 P 0.81080 0.41591 0.77787 1.00000
  P5 P 0.92438 0.07562 0.07562 1.00000
  P6 P 0.17438 0.32562 0.32562 1.00000
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