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PI3(BrCl3)2

Alexandria ALEX

Alex-ID: agm002178271 · Space group: P-1 (#2)

Basic Information

Formula
PI3(BrCl3)2
Alex-ID
agm002178271
Elements
4
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
480.85
ų
Cell a
7.5131
Å
Cell b
8.2807
Å
Cell c
7.9444
Å
α angle
95.37
°
β angle
91.01
°
γ angle
102.07
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PI3(BrCl3)2
I
3.00 · 25.0%
P
1.00 · 8.3%
Br
2.00 · 16.7%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0844
eV/atom
Formation energy
-0.5682
eV/atom
Corrected total energy
-27.7477
eV
Raw total energy
-27.7477
eV

Electronic Structure

Indirect band gap
1.4020
eV
Direct band gap
1.4693
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_11_spg2

Decomposition

IBr PICl6

Computed at

2018-06-17 10:54:54

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: agm002178271).

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 agm002178271
data_agm002178271
_cell_length_a     7.51313
_cell_length_b     8.28068
_cell_length_c     7.94444
_cell_angle_alpha  95.37424
_cell_angle_beta   91.00838
_cell_angle_gamma  102.07271
_cell_volume       480.84679
_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
  I1 I 0.30805 0.24962 0.15799 1.00000
  I2 I 0.00000 0.00000 0.00000 1.00000
  I3 I 0.69195 0.75038 0.84201 1.00000
  P1 P 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.51644 0.24805 0.90913 1.00000
  Br2 Br 0.48356 0.75195 0.09087 1.00000
  Cl1 Cl 0.90567 0.74109 0.54809 1.00000
  Cl2 Cl 0.92557 0.49374 0.23937 1.00000
  Cl3 Cl 0.09433 0.25891 0.45191 1.00000
  Cl4 Cl 0.26780 0.63879 0.45658 1.00000
  Cl5 Cl 0.73220 0.36121 0.54342 1.00000
  Cl6 Cl 0.07443 0.50626 0.76063 1.00000
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