Navigation

HEAS Data Platform · Materials Science Database

P5Pb

Alexandria ALEX

Alex-ID: agm005443937 · Space group: Cm (#8)

Basic Information

Formula
P5Pb
Alex-ID
agm005443937
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
141.60
ų
Cell a
6.9210
Å
Cell b
6.9210
Å
Cell c
6.4058
Å
α angle
82.57
°
β angle
82.57
°
γ angle
27.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P5Pb
P
5.00 · 83.3%
Pb
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
0.1642
eV/atom
Corrected total energy
-29.7727
eV
Raw total energy
-29.7727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2746
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_328_spg8

Decomposition

P7Pb Pb

Computed at

2023-03-21 17:40:45.866638

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: agm005443937).

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 agm005443937
data_agm005443937
_cell_length_a     6.92102
_cell_length_b     6.92102
_cell_length_c     6.40584
_cell_angle_alpha  82.56679
_cell_angle_beta   82.56679
_cell_angle_gamma  27.75017
_cell_volume       141.59721
_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
  P1 P 0.97229 0.97229 0.02108 1.00000
  P2 P 0.28385 0.28385 0.49958 1.00000
  P3 P 0.67952 0.67952 0.61149 1.00000
  P4 P 0.60932 0.60932 0.31516 1.00000
  P5 P 0.99328 0.99328 0.35227 1.00000
  Pb1 Pb 0.29508 0.29508 0.03375 1.00000
Get direct link