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Li(P3H4)2

Alexandria ALEX

Alex-ID: agm072134128 · Space group: P1 (#1)

Basic Information

Formula
Li(P3H4)2
Alex-ID
agm072134128
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
255.53
ų
Cell a
4.8621
Å
Cell b
7.2392
Å
Cell c
8.1917
Å
α angle
107.83
°
β angle
94.50
°
γ angle
108.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li(P3H4)2
Li
1.00 · 6.7%
P
6.00 · 40.0%
H
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0917
eV/atom
Formation energy
-0.0856
eV/atom
Corrected total energy
-61.5750
eV
Raw total energy
-61.5750
eV

Electronic Structure

Indirect band gap
0.2413
eV
Direct band gap
0.7198
eV
DOS at Fermi level
1.0587
Total magnetisation
1.0019
μB

Additional Information

Prototype ID

AB6C8_986_spg1

Decomposition

LiP7 Li3P7 PH3

Computed at

2024-10-06 12:34:30.701361

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: agm072134128).

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 agm072134128
data_agm072134128
_cell_length_a     4.86207
_cell_length_b     7.23922
_cell_length_c     8.19173
_cell_angle_alpha  107.82544
_cell_angle_beta   94.50058
_cell_angle_gamma  108.38917
_cell_volume       255.53478
_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 0.54282 0.91327 0.13723 1.00000
  P1 P 0.61592 0.23091 0.04521 1.00000
  P2 P 0.01193 0.89334 0.71577 1.00000
  P3 P 0.04493 0.88201 0.22965 1.00000
  P4 P 0.22924 0.70583 0.81166 1.00000
  P5 P 0.99153 0.13884 0.42102 1.00000
  P6 P 0.35902 0.20884 0.79354 1.00000
  H1 H 0.88982 0.37714 0.04080 1.00000
  H2 H 0.95894 0.53570 0.77865 1.00000
  H3 H 0.30707 0.61751 0.64888 1.00000
  H4 H 0.15749 0.28883 0.35063 1.00000
  H5 H 0.55263 0.14195 0.68642 1.00000
  H6 H 0.52273 0.38437 0.15652 1.00000
  H7 H 0.89735 0.94703 0.87321 1.00000
  H8 H 0.91852 0.73434 0.31078 1.00000
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