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InPbBr3

Alexandria ALEX

Alex-ID: agm070470004 · Space group: Pnma (#62)

Alexandria Database API

Basic Information

Formula
InPbBr3
Alex-ID
agm070470004
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
753.17
ų
Cell a
4.4997
Å
Cell b
10.6594
Å
Cell c
15.7026
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
InPbBr3
In
4.00 · 20.0%
Pb
4.00 · 20.0%
Br
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0025
eV/atom
Formation energy
-0.8065
eV/atom
Corrected total energy
-62.1174
eV
Raw total energy
-62.1174
eV

Electronic Structure

Indirect band gap
2.2399
eV
Direct band gap
2.3606
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_185_spg62

Decomposition

InPbBr3

Computed at

2024-12-08 04:19:54

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: agm070470004).

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 agm070470004
data_agm070470004
_cell_length_a     4.49973
_cell_length_b     10.65941
_cell_length_c     15.70259
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       753.16629
_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 0.75000 0.98723 0.32845 1.00000
  In2 In 0.25000 0.01277 0.67155 1.00000
  In3 In 0.25000 0.51277 0.82845 1.00000
  In4 In 0.75000 0.48723 0.17155 1.00000
  Pb1 Pb 0.75000 0.67915 0.54781 1.00000
  Pb2 Pb 0.25000 0.32085 0.45219 1.00000
  Pb3 Pb 0.25000 0.82085 0.04781 1.00000
  Pb4 Pb 0.75000 0.17915 0.95219 1.00000
  Br1 Br 0.25000 0.18810 0.28893 1.00000
  Br2 Br 0.75000 0.65182 0.98343 1.00000
  Br3 Br 0.75000 0.99478 0.11436 1.00000
  Br4 Br 0.75000 0.49478 0.38564 1.00000
  Br5 Br 0.75000 0.15182 0.51657 1.00000
  Br6 Br 0.25000 0.50522 0.61436 1.00000
  Br7 Br 0.75000 0.31190 0.78893 1.00000
  Br8 Br 0.25000 0.00522 0.88564 1.00000
  Br9 Br 0.25000 0.34818 0.01657 1.00000
  Br10 Br 0.25000 0.68810 0.21107 1.00000
  Br11 Br 0.25000 0.84818 0.48343 1.00000
  Br12 Br 0.75000 0.81190 0.71107 1.00000
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