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Pb4Se8I

Alexandria ALEX

Alex-ID: agm097723809 · Space group: P1 (#1)

Basic Information

Formula
Pb4Se8I
Alex-ID
agm097723809
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
404.78
ų
Cell a
4.5071
Å
Cell b
10.1173
Å
Cell c
11.3630
Å
α angle
57.55
°
β angle
92.12
°
γ angle
72.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pb4Se8I
Pb
4.00 · 30.8%
Se
8.00 · 61.5%
I
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0875
eV/atom
Formation energy
-0.2914
eV/atom
Corrected total energy
-48.0960
eV
Raw total energy
-48.0960
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.3719
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1459_spg1

Decomposition

PbSe Se PbI2

Computed at

2025-06-18 19:14:07

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: agm097723809).

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 agm097723809
data_agm097723809
_cell_length_a     4.50710
_cell_length_b     10.11733
_cell_length_c     11.36300
_cell_angle_alpha  57.54747
_cell_angle_beta   92.12055
_cell_angle_gamma  72.68283
_cell_volume       404.77743
_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 0.23887 0.04629 0.84184 1.00000
  Pb2 Pb 0.04163 0.31434 0.00644 1.00000
  Pb3 Pb 0.47749 0.50136 0.53273 1.00000
  Pb4 Pb 0.23325 0.02155 0.48808 1.00000
  Se1 Se 0.56579 0.21935 0.25323 1.00000
  Se2 Se 0.68103 0.61827 0.04115 1.00000
  Se3 Se 0.12653 0.65668 0.77143 1.00000
  Se4 Se 0.11837 0.29521 0.53174 1.00000
  Se5 Se 0.86002 0.72571 0.54638 1.00000
  Se6 Se 0.39670 0.49429 0.20578 1.00000
  Se7 Se 0.58278 0.26826 0.84803 1.00000
  Se8 Se 0.79725 0.93631 0.71439 1.00000
  I1 I 0.38030 0.90236 0.21879 1.00000
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