Navigation

HEAS Data Platform · Materials Science Database

Al8PH4

Alexandria ALEX

Alex-ID: agm098565501 · Space group: P1 (#1)

Basic Information

Formula
Al8PH4
Alex-ID
agm098565501
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
179.79
ų
Cell a
2.9597
Å
Cell b
8.2535
Å
Cell c
7.5453
Å
α angle
78.82
°
β angle
87.87
°
γ angle
83.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al8PH4
Al
8.00 · 61.5%
P
1.00 · 7.7%
H
4.00 · 30.8%

Energy & Stability

Energy above hull
0.2905
eV/atom
Formation energy
0.1476
eV/atom
Corrected total energy
-46.4139
eV
Raw total energy
-46.4139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.0702
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_910_spg1

Decomposition

Al AlP AlH3

Computed at

2025-04-29 16:38:14

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: agm098565501).

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 agm098565501
data_agm098565501
_cell_length_a     2.95969
_cell_length_b     8.25351
_cell_length_c     7.54530
_cell_angle_alpha  78.81922
_cell_angle_beta   87.86704
_cell_angle_gamma  83.95892
_cell_volume       179.78632
_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
  Al1 Al 0.56446 0.13846 0.32621 1.00000
  Al2 Al 0.45724 0.71476 0.09423 1.00000
  Al3 Al 0.26325 0.66767 0.75157 1.00000
  Al4 Al 0.03112 0.25125 0.59267 1.00000
  Al5 Al 0.83849 0.70984 0.42553 1.00000
  Al6 Al 0.98627 0.42717 0.22384 1.00000
  Al7 Al 0.48140 0.34005 0.86363 1.00000
  Al8 Al 0.63645 0.95731 0.71355 1.00000
  P1 P 0.53132 0.04271 0.02594 1.00000
  H1 H 0.03651 0.99525 0.08340 1.00000
  H2 H 0.96784 0.35556 0.00617 1.00000
  H3 H 0.95988 0.46386 0.45577 1.00000
  H4 H 0.74575 0.93612 0.43748 1.00000
Get direct link