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P(BrCl4)2

Alexandria ALEX

Alex-ID: agm005919982 · Space group: P-1 (#2)

Basic Information

Formula
P(BrCl4)2
Alex-ID
agm005919982
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
384.49
ų
Cell a
6.9432
Å
Cell b
6.1706
Å
Cell c
11.6815
Å
α angle
106.02
°
β angle
125.68
°
γ angle
72.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(BrCl4)2
P
1.00 · 9.1%
Br
2.00 · 18.2%
Cl
8.00 · 72.7%

Energy & Stability

Energy above hull
0.2260
eV/atom
Formation energy
-0.5266
eV/atom
Corrected total energy
-24.5788
eV
Raw total energy
-24.5788
eV

Electronic Structure

Indirect band gap
0.3345
eV
Direct band gap
0.3991
eV
DOS at Fermi level
0.7024
Total magnetisation
1.0347
μB

Additional Information

Prototype ID

AB2C8_2124_spg2

Decomposition

BrCl3 BrCl PCl5

Computed at

2023-09-29 19:07:30

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: agm005919982).

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 agm005919982
data_agm005919982
_cell_length_a     6.94318
_cell_length_b     6.17064
_cell_length_c     11.68153
_cell_angle_alpha  106.01712
_cell_angle_beta   125.67696
_cell_angle_gamma  72.52299
_cell_volume       384.48937
_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 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.04611 0.48308 0.33127 1.00000
  Br2 Br 0.95389 0.51692 0.66873 1.00000
  Cl1 Cl 0.69730 0.88079 0.20874 1.00000
  Cl2 Cl 0.59131 0.66474 0.90924 1.00000
  Cl3 Cl 0.33737 0.23515 0.47424 1.00000
  Cl4 Cl 0.97812 0.11986 0.07455 1.00000
  Cl5 Cl 0.66263 0.76485 0.52576 1.00000
  Cl6 Cl 0.40869 0.33526 0.09076 1.00000
  Cl7 Cl 0.30270 0.11921 0.79126 1.00000
  Cl8 Cl 0.02188 0.88013 0.92545 1.00000
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