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H8Pb(NCl3)2

Alexandria ALEX

Alex-ID: agm006705447 · Space group: Fm-3m (#225)

Basic Information

Formula
H8Pb(NCl3)2
Alex-ID
agm006705447
Elements
4
Sites
17
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
292.87
ų
Cell a
7.4541
Å
Cell b
7.4541
Å
Cell c
7.4541
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H8Pb(NCl3)2
H
8.00 · 47.1%
Pb
1.00 · 5.9%
N
2.00 · 11.8%
Cl
6.00 · 35.3%

Energy & Stability

Energy above hull
0.0365
eV/atom
Formation energy
-0.9477
eV/atom
Corrected total energy
-69.1644
eV
Raw total energy
-69.1644
eV

Electronic Structure

Indirect band gap
1.3709
eV
Direct band gap
1.3709
eV
DOS at Fermi level
-0.0011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D8_7_spg225

Decomposition

H6NCl3 Pb(NCl)2 PbCl2

Computed at

2024-08-26 07:04:26.395214

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: agm006705447).

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 agm006705447
data_agm006705447
_cell_length_a     7.45408
_cell_length_b     7.45408
_cell_length_c     7.45408
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       292.86520
_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
  H1 H 0.80649 0.80649 0.58052 1.00000
  H2 H 0.80649 0.58052 0.80649 1.00000
  H3 H 0.58052 0.80649 0.80649 1.00000
  H4 H 0.80649 0.80649 0.80649 1.00000
  H5 H 0.19351 0.19351 0.41948 1.00000
  H6 H 0.19351 0.41948 0.19351 1.00000
  H7 H 0.41948 0.19351 0.19351 1.00000
  H8 H 0.19351 0.19351 0.19351 1.00000
  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 0.75730 0.75730 0.24270 1.00000
  Cl2 Cl 0.24270 0.75730 0.24270 1.00000
  Cl3 Cl 0.75730 0.24270 0.24270 1.00000
  Cl4 Cl 0.24270 0.24270 0.75730 1.00000
  Cl5 Cl 0.75730 0.24270 0.75730 1.00000
  Cl6 Cl 0.24270 0.75730 0.75730 1.00000
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