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PPb3

Alexandria ALEX

Alex-ID: agm005498727 · Space group: Pmmn (#59)

Basic Information

Formula
PPb3
Alex-ID
agm005498727
Elements
2
Sites
8
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
245.49
ų
Cell a
6.1426
Å
Cell b
6.2839
Å
Cell c
6.3600
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PPb3
P
2.00 · 25.0%
Pb
6.00 · 75.0%

Energy & Stability

Energy above hull
0.2081
eV/atom
Formation energy
0.2066
eV/atom
Corrected total energy
-31.4168
eV
Raw total energy
-31.4168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0825
eV
DOS at Fermi level
3.5821
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1457_spg59

Decomposition

P7Pb Pb

Computed at

2023-03-19 03:25:41.679183

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: agm005498727).

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 agm005498727
data_agm005498727
_cell_length_a     6.14259
_cell_length_b     6.28393
_cell_length_c     6.36000
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       245.49357
_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 0.00000 0.43570 0.00000 1.00000
  P2 P 0.50000 0.56430 0.50000 1.00000
  Pb1 Pb 0.50000 0.46515 0.00000 1.00000
  Pb2 Pb 0.00000 0.53485 0.50000 1.00000
  Pb3 Pb 0.00000 0.06850 0.24788 1.00000
  Pb4 Pb 0.00000 0.06850 0.75212 1.00000
  Pb5 Pb 0.50000 0.93150 0.74788 1.00000
  Pb6 Pb 0.50000 0.93150 0.25212 1.00000
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