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Pb(NCl3)2

Alexandria ALEX

Alex-ID: agm005502926 · Space group: Fm-3m (#225)

Basic Information

Formula
Pb(NCl3)2
Alex-ID
agm005502926
Elements
3
Sites
9
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
258.02
ų
Cell a
7.1459
Å
Cell b
7.1459
Å
Cell c
7.1459
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb(NCl3)2
Pb
1.00 · 11.1%
N
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
1.3909
eV/atom
Formation energy
0.5687
eV/atom
Corrected total energy
-22.0178
eV
Raw total energy
-22.0178
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.9077
Total magnetisation
3.9564
μB

Additional Information

Prototype ID

AB2C6_2_spg225

Decomposition

PbCl5 NCl PbCl2

Computed at

2023-03-19 14:06:09.217777

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: agm005502926).

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 agm005502926
data_agm005502926
_cell_length_a     7.14589
_cell_length_b     7.14589
_cell_length_c     7.14589
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       258.02070
_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 0.00000 0.00000 0.00000 1.00000
  N1 N 0.75000 0.75000 0.75000 1.00000
  N2 N 0.25000 0.25000 0.25000 1.00000
  Cl1 Cl 0.25332 0.74668 0.74668 1.00000
  Cl2 Cl 0.25332 0.25332 0.74668 1.00000
  Cl3 Cl 0.25332 0.74668 0.25332 1.00000
  Cl4 Cl 0.74668 0.25332 0.25332 1.00000
  Cl5 Cl 0.74668 0.74668 0.25332 1.00000
  Cl6 Cl 0.74668 0.25332 0.74668 1.00000
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