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Li4PH8

Alexandria ALEX

Alex-ID: agm097387342 · Space group: P1 (#1)

Basic Information

Formula
Li4PH8
Alex-ID
agm097387342
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
132.21
ų
Cell a
4.0959
Å
Cell b
6.1024
Å
Cell c
6.0775
Å
α angle
118.89
°
β angle
90.16
°
γ angle
84.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Li4PH8
Li
4.00 · 30.8%
P
1.00 · 7.7%
H
8.00 · 61.5%

Energy & Stability

Energy above hull
0.2088
eV/atom
Formation energy
-0.1340
eV/atom
Corrected total energy
-40.7256
eV
Raw total energy
-40.7256
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7957
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_2118_spg1

Decomposition

PH4 LiH

Computed at

2025-06-16 01:15:19

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: agm097387342).

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 agm097387342
data_agm097387342
_cell_length_a     4.09591
_cell_length_b     6.10236
_cell_length_c     6.07745
_cell_angle_alpha  118.88745
_cell_angle_beta   90.16256
_cell_angle_gamma  84.45692
_cell_volume       132.21354
_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 0.98164 0.09138 0.99899 1.00000
  Li2 Li 0.97592 0.06544 0.50136 1.00000
  Li3 Li 0.01778 0.56556 0.97272 1.00000
  Li4 Li 0.10479 0.54908 0.48119 1.00000
  P1 P 0.48501 0.93043 0.16097 1.00000
  H1 H 0.64144 0.19511 0.31348 1.00000
  H2 H 0.53779 0.11481 0.81937 1.00000
  H3 H 0.02841 0.42216 0.16157 1.00000
  H4 H 0.53583 0.63791 0.00773 1.00000
  H5 H 0.55323 0.25655 0.89094 1.00000
  H6 H 0.06393 0.38079 0.64415 1.00000
  H7 H 0.50332 0.90654 0.38435 1.00000
  H8 H 0.07093 0.88423 0.66319 1.00000
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