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In2Pb(IBr)2

Alexandria ALEX

Alex-ID: agm025831753 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
In2Pb(IBr)2
Alex-ID
agm025831753
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
288.94
ų
Cell a
8.3554
Å
Cell b
8.3554
Å
Cell c
8.9245
Å
α angle
62.11
°
β angle
117.89
°
γ angle
147.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2Pb(IBr)2
In
2.00 · 28.6%
Pb
1.00 · 14.3%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0063
eV/atom
Formation energy
-0.6408
eV/atom
Corrected total energy
-20.1791
eV
Raw total energy
-20.1791
eV

Electronic Structure

Indirect band gap
1.9564
eV
Direct band gap
2.0148
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_13_spg12

Decomposition

In2PbBr4 PbI2 InI

Computed at

2025-04-17 14:13:23

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: agm025831753).

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 agm025831753
data_agm025831753
_cell_length_a     8.35535
_cell_length_b     8.35535
_cell_length_c     8.92453
_cell_angle_alpha  62.11298
_cell_angle_beta   117.88702
_cell_angle_gamma  147.93612
_cell_volume       288.94030
_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 0.86188 0.13812 0.43793 1.00000
  In2 In 0.13812 0.86188 0.56207 1.00000
  Pb1 Pb 0.00000 0.00000 0.00000 1.00000
  I1 I 0.53600 0.46400 0.77833 1.00000
  I2 I 0.46400 0.53600 0.22167 1.00000
  Br1 Br 0.79237 0.20763 0.71741 1.00000
  Br2 Br 0.20763 0.79237 0.28259 1.00000
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