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InPbSe2

Alexandria ALEX

Alex-ID: agm002018022 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
InPbSe2
Alex-ID
agm002018022
Elements
3
Sites
16
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
458.08
ų
Cell a
8.7945
Å
Cell b
12.2701
Å
Cell c
4.2450
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0589
eV/atom
Formation energy
-0.4745
eV/atom
Corrected total energy
-61.4292
eV
Raw total energy
-61.4292
eV

Electronic Structure

Indirect band gap
0.3796
eV
Direct band gap
0.6355
eV
DOS at Fermi level
0.0094
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_1841_spg11

Decomposition

PbSe InSe

Computed at

2021-11-13 05:48:31.880736

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: agm002018022).

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 agm002018022
data_agm002018022
_cell_length_a     8.79452
_cell_length_b     12.27013
_cell_length_c     4.24503
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       458.08023
_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 0.50000 0.00000 0.50000 1.00000
  In2 In 0.00000 0.50000 0.50000 1.00000
  In3 In 0.00000 0.00000 0.50000 1.00000
  In4 In 0.50000 0.50000 0.50000 1.00000
  Pb1 Pb 0.25000 0.25000 0.00000 1.00000
  Pb2 Pb 0.25000 0.75000 0.00000 1.00000
  Pb3 Pb 0.75000 0.25000 0.00000 1.00000
  Pb4 Pb 0.75000 0.75000 0.00000 1.00000
  Se1 Se 0.77943 0.00000 0.00000 1.00000
  Se2 Se 0.22057 0.00000 0.00000 1.00000
  Se3 Se 0.27943 0.50000 0.00000 1.00000
  Se4 Se 0.72057 0.50000 0.00000 1.00000
  Se5 Se 0.00000 0.23492 0.50000 1.00000
  Se6 Se 0.00000 0.76508 0.50000 1.00000
  Se7 Se 0.50000 0.73492 0.50000 1.00000
  Se8 Se 0.50000 0.26508 0.50000 1.00000
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