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P(PbBr)3

Alexandria ALEX

Alex-ID: agm050474192 · Space group: I4_132 (#214)

Alexandria Database API

Basic Information

Formula
P(PbBr)3
Alex-ID
agm050474192
Elements
3
Sites
28
Space group
I4_132 (#214)
Crystal system
cubic
Volume
967.62
ų
Cell a
10.7922
Å
Cell b
10.7922
Å
Cell c
10.7922
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(PbBr)3
P
4.00 · 14.3%
Pb
12.00 · 42.9%
Br
12.00 · 42.9%

Energy & Stability

Energy above hull
0.0052
eV/atom
Formation energy
-0.5874
eV/atom
Corrected total energy
-102.6605
eV
Raw total energy
-102.6605
eV

Electronic Structure

Indirect band gap
1.3521
eV
Direct band gap
1.3521
eV
DOS at Fermi level
-0.0012
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3_79_spg214

Decomposition

PPb2Br PbBr2

Computed at

2024-09-25 02:11:50.402918

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: agm050474192).

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 agm050474192
data_agm050474192
_cell_length_a     10.79219
_cell_length_b     10.79219
_cell_length_c     10.79219
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       967.62384
_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
  P1 P 0.00000 0.25000 0.50000 1.00000
  P2 P 0.50000 0.00000 0.25000 1.00000
  P3 P 0.25000 0.25000 0.25000 1.00000
  P4 P 0.25000 0.50000 0.00000 1.00000
  Pb1 Pb 0.23599 0.47198 0.48599 1.00000
  Pb2 Pb 0.26401 0.01401 0.02802 1.00000
  Pb3 Pb 0.48599 0.75000 0.01401 1.00000
  Pb4 Pb 0.01401 0.48599 0.75000 1.00000
  Pb5 Pb 0.47198 0.48599 0.23599 1.00000
  Pb6 Pb 0.02802 0.26401 0.01401 1.00000
  Pb7 Pb 0.48599 0.23599 0.47198 1.00000
  Pb8 Pb 0.23599 0.26401 0.75000 1.00000
  Pb9 Pb 0.01401 0.02802 0.26401 1.00000
  Pb10 Pb 0.26401 0.75000 0.23599 1.00000
  Pb11 Pb 0.75000 0.23599 0.26401 1.00000
  Pb12 Pb 0.75000 0.01401 0.48599 1.00000
  Br1 Br 0.00807 0.75404 0.00404 1.00000
  Br2 Br 0.75404 0.25000 0.74596 1.00000
  Br3 Br 0.00404 0.00807 0.75404 1.00000
  Br4 Br 0.00404 0.49596 0.25000 1.00000
  Br5 Br 0.25000 0.74596 0.75404 1.00000
  Br6 Br 0.25000 0.00404 0.49596 1.00000
  Br7 Br 0.74596 0.75404 0.25000 1.00000
  Br8 Br 0.49596 0.74596 0.49193 1.00000
  Br9 Br 0.49596 0.25000 0.00404 1.00000
  Br10 Br 0.74596 0.49193 0.49596 1.00000
  Br11 Br 0.49193 0.49596 0.74596 1.00000
  Br12 Br 0.75404 0.00404 0.00807 1.00000
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