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InPbSe2I

Alexandria ALEX

Alex-ID: agm005014522 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
InPbSe2I
Alex-ID
agm005014522
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
372.18
ų
Cell a
5.9684
Å
Cell b
7.4998
Å
Cell c
8.3153
Å
α angle
89.37
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbSe2I
In
2.00 · 20.0%
Pb
2.00 · 20.0%
Se
4.00 · 40.0%
I
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0538
eV/atom
Formation energy
-0.5110
eV/atom
Corrected total energy
-35.1283
eV
Raw total energy
-35.1283
eV

Electronic Structure

Indirect band gap
1.3339
eV
Direct band gap
1.4867
eV
DOS at Fermi level
-0.0013
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABCD2_1622_spg11

Decomposition

In2Se3 PbSe PbI2

Computed at

2022-08-04 15:44:02.399638

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: agm005014522).

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 agm005014522
data_agm005014522
_cell_length_a     5.96837
_cell_length_b     7.49977
_cell_length_c     8.31531
_cell_angle_alpha  89.36994
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       372.18192
_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
  In1 In 0.25000 0.91286 0.85309 1.00000
  In2 In 0.75000 0.08714 0.14691 1.00000
  Pb1 Pb 0.75000 0.20641 0.61392 1.00000
  Pb2 Pb 0.25000 0.79359 0.38608 1.00000
  Se1 Se 0.75000 0.93395 0.86876 1.00000
  Se2 Se 0.25000 0.06605 0.13124 1.00000
  Se3 Se 0.25000 0.10477 0.58877 1.00000
  Se4 Se 0.75000 0.89523 0.41123 1.00000
  I1 I 0.75000 0.44788 0.22687 1.00000
  I2 I 0.25000 0.55212 0.77313 1.00000
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