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Pb2N2Cl3

Alexandria ALEX

Alex-ID: agm005555464 · Space group: P-1 (#2)

Basic Information

Formula
Pb2N2Cl3
Alex-ID
agm005555464
Elements
3
Sites
7
Space group
P-1 (#2)
Crystal system
triclinic
Volume
216.28
ų
Cell a
3.6486
Å
Cell b
9.6638
Å
Cell c
12.6498
Å
α angle
61.73
°
β angle
34.73
°
γ angle
58.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb2N2Cl3
Pb
2.00 · 28.6%
N
2.00 · 28.6%
Cl
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1550
eV/atom
Formation energy
-0.9431
eV/atom
Corrected total energy
-33.6849
eV
Raw total energy
-33.6849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.0610
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_514_spg12

Decomposition

Pb(NCl)2 Pb PbCl2

Computed at

2023-06-09 18:13:34.307560

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: agm005555464).

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 agm005555464
data_agm005555464
_cell_length_a     3.64864
_cell_length_b     9.66377
_cell_length_c     12.64982
_cell_angle_alpha  61.72860
_cell_angle_beta   34.72835
_cell_angle_gamma  58.79579
_cell_volume       216.28447
_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 0.93785 0.29017 0.87883 1.00000
  Pb2 Pb 0.06215 0.70983 0.12117 1.00000
  N1 N 0.71476 0.94827 0.45723 1.00000
  N2 N 0.28524 0.05173 0.54277 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.80936 0.39675 0.21670 1.00000
  Cl3 Cl 0.19064 0.60325 0.78330 1.00000
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