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PbNO4

Alexandria ALEX

Alex-ID: agm003733768 · Space group: P2/c (#13)

Basic Information

Formula
PbNO4
Alex-ID
agm003733768
Elements
3
Sites
12
Space group
P2/c (#13)
Crystal system
monoclinic
Volume
187.87
ų
Cell a
3.4139
Å
Cell b
9.8011
Å
Cell c
9.3758
Å
α angle
143.21
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbNO4
Pb
2.00 · 16.7%
N
2.00 · 16.7%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.4992
eV/atom
Formation energy
-0.6898
eV/atom
Corrected total energy
-71.2643
eV
Raw total energy
-65.6460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0055
eV
DOS at Fermi level
6.6503
Total magnetisation
1.6245
μB

Additional Information

Prototype ID

ABC4_1962_spg13

Decomposition

PbO2 Pb(NO3)2

Computed at

2022-04-18 19:31:44.347922

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: agm003733768).

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 agm003733768
data_agm003733768
_cell_length_a     3.41395
_cell_length_b     9.80111
_cell_length_c     9.37580
_cell_angle_alpha  143.21366
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       187.86508
_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 0.24962 0.25000 0.75000 1.00000
  Pb2 Pb 0.75038 0.75000 0.25000 1.00000
  N1 N 0.00000 0.50000 0.50000 1.00000
  N2 N 0.00000 0.00000 0.00000 1.00000
  O1 O 0.81571 0.61155 0.50972 1.00000
  O2 O 0.81571 0.88845 0.99028 1.00000
  O3 O 0.25055 0.96226 0.34433 1.00000
  O4 O 0.25055 0.53774 0.15567 1.00000
  O5 O 0.74945 0.03774 0.65567 1.00000
  O6 O 0.74945 0.46226 0.84433 1.00000
  O7 O 0.18429 0.11155 0.00972 1.00000
  O8 O 0.18429 0.38845 0.49028 1.00000
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