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InPbSe2Br

Alexandria ALEX

Alex-ID: agm005014462 · Space group: P2_1/m (#11)

Alexandria Database API

Basic Information

Formula
InPbSe2Br
Alex-ID
agm005014462
Elements
4
Sites
10
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
348.96
ų
Cell a
5.9661
Å
Cell b
7.0704
Å
Cell c
8.2788
Å
α angle
87.76
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbSe2Br
In
2.00 · 20.0%
Pb
2.00 · 20.0%
Se
4.00 · 40.0%
Br
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0549
eV/atom
Formation energy
-0.5892
eV/atom
Corrected total energy
-36.1558
eV
Raw total energy
-36.1558
eV

Electronic Structure

Indirect band gap
1.4042
eV
Direct band gap
1.6334
eV
DOS at Fermi level
-0.0005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_1622_spg11

Decomposition

In2Se3 PbSe PbBr2

Computed at

2022-07-05 03:34:07.513821

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: agm005014462).

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 agm005014462
data_agm005014462
_cell_length_a     5.96612
_cell_length_b     7.07038
_cell_length_c     8.27882
_cell_angle_alpha  87.76426
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       348.95747
_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 0.91579 0.85209 1.00000
  In2 In 0.75000 0.08421 0.14791 1.00000
  Pb1 Pb 0.75000 0.22061 0.60728 1.00000
  Pb2 Pb 0.25000 0.77939 0.39272 1.00000
  Se1 Se 0.75000 0.93062 0.86925 1.00000
  Se2 Se 0.25000 0.06938 0.13075 1.00000
  Se3 Se 0.25000 0.11515 0.58021 1.00000
  Se4 Se 0.75000 0.88485 0.41979 1.00000
  Br1 Br 0.75000 0.43711 0.22283 1.00000
  Br2 Br 0.25000 0.56289 0.77717 1.00000
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