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PBr2

Alexandria ALEX

Alex-ID: agm005474806 · Space group: C2/m (#12)

Basic Information

Formula
PBr2
Alex-ID
agm005474806
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
204.41
ų
Cell a
7.7218
Å
Cell b
7.7218
Å
Cell c
7.9956
Å
α angle
70.36
°
β angle
70.36
°
γ angle
27.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PBr2
P
2.00 · 33.3%
Br
4.00 · 66.7%

Energy & Stability

Energy above hull
0.2883
eV/atom
Formation energy
-0.0294
eV/atom
Corrected total energy
-17.6877
eV
Raw total energy
-17.6877
eV

Electronic Structure

Indirect band gap
1.1055
eV
Direct band gap
1.3412
eV
DOS at Fermi level
-0.0089
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_300_spg12

Decomposition

PBr3 P

Computed at

2023-03-21 17:44:01.171125

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: agm005474806).

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 agm005474806
data_agm005474806
_cell_length_a     7.72180
_cell_length_b     7.72180
_cell_length_c     7.99562
_cell_angle_alpha  70.36232
_cell_angle_beta   70.36232
_cell_angle_gamma  27.19007
_cell_volume       204.41137
_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 0.47908 0.47908 0.17510 1.00000
  P2 P 0.52092 0.52092 0.82490 1.00000
  Br1 Br 0.84882 0.84882 0.25415 1.00000
  Br2 Br 0.09779 0.09779 0.19236 1.00000
  Br3 Br 0.15118 0.15118 0.74585 1.00000
  Br4 Br 0.90221 0.90221 0.80764 1.00000
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