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H4PbI3N

Alexandria ALEX

Alex-ID: agm006750293 · Space group: P2_1 (#4)

Basic Information

Formula
H4PbI3N
Alex-ID
agm006750293
Elements
4
Sites
18
Space group
P2_1 (#4)
Crystal system
monoclinic
Volume
482.81
ų
Cell a
8.2955
Å
Cell b
6.3819
Å
Cell c
9.2113
Å
α angle
81.92
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H4PbI3N
H
8.00 · 44.4%
Pb
2.00 · 11.1%
I
6.00 · 33.3%
N
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0218
eV/atom
Formation energy
-0.6055
eV/atom
Corrected total energy
-69.4386
eV
Raw total energy
-69.4386
eV

Electronic Structure

Indirect band gap
2.2148
eV
Direct band gap
2.3125
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3D4_110_spg4

Decomposition

H4IN PbI2

Computed at

2024-04-22 07:27:52.932281

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: agm006750293).

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 agm006750293
data_agm006750293
_cell_length_a     8.29551
_cell_length_b     6.38193
_cell_length_c     9.21129
_cell_angle_alpha  81.91803
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       482.81484
_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 0.96570 0.86991 0.34060 1.00000
  H2 H 0.14242 0.93585 0.24861 1.00000
  H3 H 0.97151 0.07384 0.19943 1.00000
  H4 H 0.98898 0.81719 0.16911 1.00000
  H5 H 0.48898 0.18281 0.83089 1.00000
  H6 H 0.64242 0.06415 0.75139 1.00000
  H7 H 0.46570 0.13009 0.65940 1.00000
  H8 H 0.47151 0.92616 0.80057 1.00000
  Pb1 Pb 0.53189 0.50358 0.24820 1.00000
  Pb2 Pb 0.03189 0.49642 0.75180 1.00000
  I1 I 0.45806 0.98519 0.20085 1.00000
  I2 I 0.95806 0.01481 0.79915 1.00000
  I3 I 0.87895 0.45858 0.08864 1.00000
  I4 I 0.24422 0.37724 0.47836 1.00000
  I5 I 0.74422 0.62276 0.52164 1.00000
  I6 I 0.37895 0.54142 0.91136 1.00000
  N1 N 0.01756 0.92511 0.24004 1.00000
  N2 N 0.51756 0.07489 0.75996 1.00000
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