Navigation

HEAS Data Platform · Materials Science Database

Al5P5Pb

Alexandria ALEX

Alex-ID: agm005508592 · Space group: P-6m2 (#187)

Basic Information

Formula
Al5P5Pb
Alex-ID
agm005508592
Elements
3
Sites
11
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
226.85
ų
Cell a
5.2607
Å
Cell b
5.2607
Å
Cell c
9.4656
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5P5Pb
Al
5.00 · 45.5%
P
5.00 · 45.5%
Pb
1.00 · 9.1%

Energy & Stability

Energy above hull
0.8242
eV/atom
Formation energy
0.2691
eV/atom
Corrected total energy
-46.5258
eV
Raw total energy
-46.5258
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0786
eV
DOS at Fermi level
3.3606
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_5_spg187

Decomposition

AlP Pb

Computed at

2023-03-15 10:25:44.216597

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: agm005508592).

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 agm005508592
data_agm005508592
_cell_length_a     5.26066
_cell_length_b     5.26066
_cell_length_c     9.46564
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00740
_cell_volume       226.84510
_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 0.33291 0.66709 0.24642 1.00000
  Al2 Al 0.33291 0.66709 0.75358 1.00000
  Al3 Al 0.49678 0.99348 0.50000 1.00000
  Al4 Al 0.00652 0.50322 0.50000 1.00000
  Al5 Al 0.49673 0.50327 0.50000 1.00000
  P1 P 0.00015 0.99985 0.37614 1.00000
  P2 P 0.00015 0.99985 0.62386 1.00000
  P3 P 0.66675 0.33325 0.30106 1.00000
  P4 P 0.66675 0.33325 0.69894 1.00000
  P5 P 0.33353 0.66647 0.00000 1.00000
  Pb1 Pb 0.00010 0.99990 0.00000 1.00000
Get direct link