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InPbSe2

Alexandria ALEX

Alex-ID: agm002018019 · Space group: C2/m (#12)

Basic Information

Formula
InPbSe2
Alex-ID
agm002018019
Elements
3
Sites
16
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
459.66
ų
Cell a
7.8180
Å
Cell b
4.2500
Å
Cell c
14.1814
Å
α angle
90.00
°
β angle
102.71
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbSe2
Pb
4.00 · 25.0%
Se
8.00 · 50.0%
In
4.00 · 25.0%

Energy & Stability

Energy above hull
0.0689
eV/atom
Formation energy
-0.4645
eV/atom
Corrected total energy
-61.2684
eV
Raw total energy
-61.2684
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.1231
eV
DOS at Fermi level
1.0865
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_4301_spg12

Decomposition

PbSe InSe

Computed at

2021-11-15 06:32:45

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: agm002018019).

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 agm002018019
data_agm002018019
_cell_length_a     7.81799
_cell_length_b     4.25005
_cell_length_c     14.18137
_cell_angle_alpha  90.00000
_cell_angle_beta   102.71017
_cell_angle_gamma  90.00000
_cell_volume       459.65531
_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 0.75200 0.00000 0.75298 1.00000
  Pb2 Pb 0.24800 0.00000 0.24702 1.00000
  Pb3 Pb 0.75200 0.50000 0.25298 1.00000
  Pb4 Pb 0.24800 0.50000 0.74702 1.00000
  Se1 Se 0.09784 0.00000 0.88800 1.00000
  Se2 Se 0.90216 0.00000 0.11200 1.00000
  Se3 Se 0.09784 0.50000 0.38800 1.00000
  Se4 Se 0.90216 0.50000 0.61200 1.00000
  Se5 Se 0.65899 0.00000 0.37681 1.00000
  Se6 Se 0.34101 0.00000 0.62319 1.00000
  Se7 Se 0.65899 0.50000 0.87681 1.00000
  Se8 Se 0.34101 0.50000 0.12319 1.00000
  In1 In 0.00000 0.50000 0.00000 1.00000
  In2 In 0.00000 0.00000 0.50000 1.00000
  In3 In 0.50000 0.50000 0.50000 1.00000
  In4 In 0.50000 0.00000 0.00000 1.00000
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