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Pb5(NCl6)2

Alexandria ALEX

Alex-ID: agm005672491 · Space group: C2/m (#12)

Basic Information

Formula
Pb5(NCl6)2
Alex-ID
agm005672491
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
608.26
ų
Cell a
8.2307
Å
Cell b
8.2307
Å
Cell c
10.8838
Å
α angle
84.45
°
β angle
84.45
°
γ angle
56.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb5(NCl6)2
Pb
5.00 · 26.3%
N
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.5992
eV/atom
Formation energy
-0.7308
eV/atom
Corrected total energy
-63.3781
eV
Raw total energy
-63.3781
eV

Electronic Structure

Indirect band gap
1.2763
eV
Direct band gap
1.2783
eV
DOS at Fermi level
-0.0040
Total magnetisation
5.9937
μB

Additional Information

Prototype ID

A2B5C12_446_spg12

Decomposition

NCl PbCl2

Computed at

2023-06-28 20:58:40.882264

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: agm005672491).

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 agm005672491
data_agm005672491
_cell_length_a     8.23072
_cell_length_b     8.23072
_cell_length_c     10.88377
_cell_angle_alpha  84.45383
_cell_angle_beta   84.45383
_cell_angle_gamma  56.09373
_cell_volume       608.25710
_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 0.70564 0.70564 0.65080 1.00000
  Pb2 Pb 0.65298 0.65298 0.01194 1.00000
  Pb3 Pb 0.00000 0.00000 0.50000 1.00000
  Pb4 Pb 0.34702 0.34702 0.98806 1.00000
  Pb5 Pb 0.29436 0.29436 0.34920 1.00000
  N1 N 0.79947 0.20053 0.00000 1.00000
  N2 N 0.20053 0.79947 0.00000 1.00000
  Cl1 Cl 0.99900 0.99900 0.27385 1.00000
  Cl2 Cl 0.50826 0.97870 0.84218 1.00000
  Cl3 Cl 0.97870 0.50826 0.84218 1.00000
  Cl4 Cl 0.36938 0.89626 0.47492 1.00000
  Cl5 Cl 0.89626 0.36938 0.47492 1.00000
  Cl6 Cl 0.53628 0.53628 0.81452 1.00000
  Cl7 Cl 0.46372 0.46372 0.18548 1.00000
  Cl8 Cl 0.63062 0.10374 0.52508 1.00000
  Cl9 Cl 0.10374 0.63062 0.52508 1.00000
  Cl10 Cl 0.49174 0.02130 0.15782 1.00000
  Cl11 Cl 0.02130 0.49174 0.15782 1.00000
  Cl12 Cl 0.00100 0.00100 0.72615 1.00000
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