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P4I5Br2

Alexandria ALEX

Alex-ID: agm005656227 · Space group: C2/m (#12)

Basic Information

Formula
P4I5Br2
Alex-ID
agm005656227
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
494.22
ų
Cell a
3.5682
Å
Cell b
21.6148
Å
Cell c
10.0341
Å
α angle
134.74
°
β angle
80.03
°
γ angle
114.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P4I5Br2
P
4.00 · 36.4%
I
5.00 · 45.5%
Br
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1446
eV/atom
Formation energy
0.0304
eV/atom
Corrected total energy
-32.4011
eV
Raw total energy
-32.4011
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.7868
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_1051_spg12

Decomposition

PI2 P PBr3

Computed at

2023-06-24 07:56:42.629699

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: agm005656227).

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 agm005656227
data_agm005656227
_cell_length_a     3.56819
_cell_length_b     21.61483
_cell_length_c     10.03410
_cell_angle_alpha  134.73716
_cell_angle_beta   80.02987
_cell_angle_gamma  114.05124
_cell_volume       494.22485
_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 0.16316 0.21217 0.74477 1.00000
  P2 P 0.73940 0.28484 0.95709 1.00000
  P3 P 0.83684 0.78783 0.25523 1.00000
  P4 P 0.26060 0.71516 0.04291 1.00000
  I1 I 0.73014 0.05094 0.78734 1.00000
  I2 I 0.26986 0.94906 0.21266 1.00000
  I3 I 0.92539 0.54896 0.88955 1.00000
  I4 I 0.50000 0.00000 0.00000 1.00000
  I5 I 0.07461 0.45104 0.11045 1.00000
  Br1 Br 0.36587 0.26810 0.61097 1.00000
  Br2 Br 0.63413 0.73190 0.38903 1.00000
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