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Pb3N2

Alexandria ALEX

Alex-ID: agm005507536 · Space group: Pmmn (#59)

Basic Information

Formula
Pb3N2
Alex-ID
agm005507536
Elements
2
Sites
10
Space group
Pmmn (#59)
Crystal system
orthorhombic
Volume
246.10
ų
Cell a
3.6477
Å
Cell b
5.6065
Å
Cell c
12.0338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb3N2
Pb
6.00 · 60.0%
N
4.00 · 40.0%

Energy & Stability

Energy above hull
0.3722
eV/atom
Formation energy
0.3359
eV/atom
Corrected total energy
-50.7007
eV
Raw total energy
-50.7007
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5983
eV
DOS at Fermi level
3.0586
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_727_spg59

Decomposition

PbN2 Pb

Computed at

2023-03-20 11:44:42.980961

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: agm005507536).

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 agm005507536
data_agm005507536
_cell_length_a     3.64767
_cell_length_b     5.60646
_cell_length_c     12.03377
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       246.09695
_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
  Pb1 Pb 0.50000 0.72504 0.81732 1.00000
  Pb2 Pb 0.50000 0.72504 0.18268 1.00000
  Pb3 Pb 0.00000 0.27496 0.68268 1.00000
  Pb4 Pb 0.00000 0.27496 0.31732 1.00000
  Pb5 Pb 0.50000 0.77161 0.50000 1.00000
  Pb6 Pb 0.00000 0.22839 0.00000 1.00000
  N1 N 0.50000 0.52126 0.35475 1.00000
  N2 N 0.50000 0.52126 0.64525 1.00000
  N3 N 0.00000 0.47874 0.14525 1.00000
  N4 N 0.00000 0.47874 0.85475 1.00000
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