Navigation

HEAS Data Platform · Materials Science Database

PbNF3

Alexandria ALEX

Alex-ID: agm005774633 · Space group: Pm (#6)

Basic Information

Formula
PbNF3
Alex-ID
agm005774633
Elements
3
Sites
10
Space group
Pm (#6)
Crystal system
monoclinic
Volume
217.42
ų
Cell a
4.4009
Å
Cell b
8.7585
Å
Cell c
6.5277
Å
α angle
91.20
°
β angle
90.29
°
γ angle
59.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbNF3
Pb
2.00 · 20.0%
N
2.00 · 20.0%
F
6.00 · 60.0%

Energy & Stability

Energy above hull
1.0491
eV/atom
Formation energy
-0.9494
eV/atom
Corrected total energy
-41.3386
eV
Raw total energy
-41.3386
eV

Electronic Structure

Indirect band gap
0.9459
eV
Direct band gap
1.0782
eV
DOS at Fermi level
-0.0367
Total magnetisation
5.9856
μB

Additional Information

Prototype ID

ABC3_1179_spg11

Decomposition

Pb(NF2)2 Pb(NF)2 PbF3

Computed at

2023-07-07 21:25:11.807754

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: agm005774633).

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 agm005774633
data_agm005774633
_cell_length_a     4.40090
_cell_length_b     8.75852
_cell_length_c     6.52767
_cell_angle_alpha  91.19644
_cell_angle_beta   90.28980
_cell_angle_gamma  59.80327
_cell_volume       217.41699
_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 0.93400 0.40084 0.50783 1.00000
  Pb2 Pb 0.43387 0.90084 0.50700 1.00000
  N1 N 0.43147 0.39495 0.11248 1.00000
  N2 N 0.93832 0.89700 0.00292 1.00000
  F1 F 0.22864 0.10422 0.29656 1.00000
  F2 F 0.22174 0.11471 0.71324 1.00000
  F3 F 0.43376 0.40182 0.61904 1.00000
  F4 F 0.64266 0.69024 0.29593 1.00000
  F5 F 0.93403 0.90064 0.50499 1.00000
  F6 F 0.64217 0.69386 0.71240 1.00000
Get direct link