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InPbSeCl

Alexandria ALEX

Alex-ID: agm005199148 · Space group: R-3m (#166)

Basic Information

Formula
InPbSeCl
Alex-ID
agm005199148
Elements
4
Sites
8
Space group
R-3m (#166)
Crystal system
trigonal
Volume
277.74
ų
Cell a
5.2372
Å
Cell b
5.2372
Å
Cell c
12.0771
Å
α angle
77.48
°
β angle
77.48
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbSeCl
In
2.00 · 25.0%
Pb
2.00 · 25.0%
Se
2.00 · 25.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0916
eV/atom
Formation energy
-0.7598
eV/atom
Corrected total energy
-28.5230
eV
Raw total energy
-28.5230
eV

Electronic Structure

Indirect band gap
1.5552
eV
Direct band gap
1.7736
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD_2_spg166

Decomposition

InSe PbSe PbCl2 In

Computed at

2022-07-10 10:48:42.165922

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: agm005199148).

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 agm005199148
data_agm005199148
_cell_length_a     5.23719
_cell_length_b     5.23719
_cell_length_c     12.07713
_cell_angle_alpha  77.47753
_cell_angle_beta   77.47753
_cell_angle_gamma  60.00000
_cell_volume       277.73734
_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 0.61606 0.61606 0.15183 1.00000
  In2 In 0.38394 0.38394 0.84817 1.00000
  Pb1 Pb 0.79406 0.79406 0.61781 1.00000
  Pb2 Pb 0.20594 0.20594 0.38219 1.00000
  Se1 Se 0.12245 0.12245 0.63265 1.00000
  Se2 Se 0.87755 0.87755 0.36735 1.00000
  Cl1 Cl 0.69908 0.69908 0.90275 1.00000
  Cl2 Cl 0.30092 0.30092 0.09725 1.00000
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