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Li6P2H

Alexandria ALEX

Alex-ID: agm005778285 · Space group: Fm-3m (#225)

Basic Information

Formula
Li6P2H
Alex-ID
agm005778285
Elements
3
Sites
18
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
225.90
ų
Cell a
5.4881
Å
Cell b
5.4879
Å
Cell c
7.5002
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li6P2H
Li
12.00 · 66.7%
P
4.00 · 22.2%
H
2.00 · 11.1%

Energy & Stability

Energy above hull
0.1295
eV/atom
Formation energy
-0.4983
eV/atom
Corrected total energy
-60.0546
eV
Raw total energy
-60.0546
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_729_spg225

Decomposition

Li3P PH3 LiH

Computed at

2023-07-07 09:47:17.444905

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: agm005778285).

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 agm005778285
data_agm005778285
_cell_length_a     5.48814
_cell_length_b     5.48791
_cell_length_c     7.50025
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99998
_cell_angle_gamma  90.00000
_cell_volume       225.89550
_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 0.99958 1.00000 0.25617 1.00000
  Li2 Li 0.76042 0.76071 0.50019 1.00000
  Li3 Li 0.73937 0.73968 0.99983 1.00000
  Li4 Li 0.76063 0.23968 0.50017 1.00000
  Li5 Li 0.73958 0.26071 0.99981 1.00000
  Li6 Li 0.50042 0.50000 0.24383 1.00000
  Li7 Li 0.00042 0.00000 0.74383 1.00000
  Li8 Li 0.23958 0.23929 0.49981 1.00000
  Li9 Li 0.26063 0.26032 0.00017 1.00000
  Li10 Li 0.23937 0.76032 0.49983 1.00000
  Li11 Li 0.26042 0.73929 0.00019 1.00000
  Li12 Li 0.49958 0.50000 0.75617 1.00000
  P1 P 0.00003 0.50001 0.75001 1.00000
  P2 P 0.49997 0.00001 0.74999 1.00000
  P3 P 0.50003 0.99999 0.25001 1.00000
  P4 P 0.99997 0.49999 0.24999 1.00000
  H1 H 0.50000 0.50000 0.00000 1.00000
  H2 H 0.00000 0.00000 0.50000 1.00000
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