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PbBr3N2

Alexandria ALEX

Alex-ID: agm005695569 · Space group: C2/c (#15)

Basic Information

Formula
PbBr3N2
Alex-ID
agm005695569
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
431.68
ų
Cell a
5.9091
Å
Cell b
9.3838
Å
Cell c
9.1598
Å
α angle
114.62
°
β angle
108.82
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PbBr3N2
Pb
2.00 · 16.7%
Br
6.00 · 50.0%
N
4.00 · 33.3%

Energy & Stability

Energy above hull
1.3125
eV/atom
Formation energy
0.7306
eV/atom
Corrected total energy
-40.4963
eV
Raw total energy
-40.4963
eV

Electronic Structure

Indirect band gap
0.1447
eV
Direct band gap
0.1464
eV
DOS at Fermi level
0.2610
Total magnetisation
6.0117
μB

Additional Information

Prototype ID

AB2C3_2630_spg15

Decomposition

Pb(BrN)2 Br

Computed at

2023-08-23 22:11:45.604792

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: agm005695569).

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 agm005695569
data_agm005695569
_cell_length_a     5.90908
_cell_length_b     9.38382
_cell_length_c     9.15976
_cell_angle_alpha  114.62239
_cell_angle_beta   108.81746
_cell_angle_gamma  90.00003
_cell_volume       431.68224
_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 0.11023 0.25000 1.00000 1.00000
  Pb2 Pb 0.88977 0.75000 0.00000 1.00000
  Br1 Br 0.39710 0.75000 0.00000 1.00000
  Br2 Br 0.60290 0.25000 1.00000 1.00000
  Br3 Br 0.84409 0.90220 0.67381 1.00000
  Br4 Br 0.17028 0.59780 0.32619 1.00000
  Br5 Br 0.82972 0.40220 0.67381 1.00000
  Br6 Br 0.15591 0.09780 0.32619 1.00000
  N1 N 0.26019 0.25827 0.29083 1.00000
  N2 N 0.03064 0.75827 0.29083 1.00000
  N3 N 0.96936 0.24173 0.70917 1.00000
  N4 N 0.73981 0.74173 0.70917 1.00000
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