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PBr2Cl

Alexandria ALEX

Alex-ID: agm005706300 · Space group: P2_1/m (#11)

Basic Information

Formula
PBr2Cl
Alex-ID
agm005706300
Elements
3
Sites
8
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
351.77
ų
Cell a
8.5822
Å
Cell b
5.7847
Å
Cell c
12.0648
Å
α angle
90.00
°
β angle
90.00
°
γ angle
144.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PBr2Cl
P
2.00 · 25.0%
Br
4.00 · 50.0%
Cl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.0023
eV/atom
Formation energy
-0.6170
eV/atom
Corrected total energy
-24.9551
eV
Raw total energy
-24.9551
eV

Electronic Structure

Indirect band gap
3.3172
eV
Direct band gap
3.3852
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_9021_spg11

Decomposition

PBr3 PCl3

Computed at

2023-07-13 09:04:18.238845

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: agm005706300).

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 agm005706300
data_agm005706300
_cell_length_a     8.58215
_cell_length_b     5.78474
_cell_length_c     12.06478
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  144.03426
_cell_volume       351.77145
_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 0.04782 0.24527 0.75000 1.00000
  P2 P 0.95218 0.75473 0.25000 1.00000
  Br1 Br 0.32926 0.57131 0.89519 1.00000
  Br2 Br 0.67073 0.42869 0.10481 1.00000
  Br3 Br 0.67073 0.42869 0.39519 1.00000
  Br4 Br 0.32926 0.57131 0.60481 1.00000
  Cl1 Cl 0.90252 0.73719 0.75000 1.00000
  Cl2 Cl 0.09748 0.26281 0.25000 1.00000
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