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PBr

Alexandria ALEX

Alex-ID: agm005509282 · Space group: R-3m (#166)

Basic Information

Formula
PBr
Alex-ID
agm005509282
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
451.59
ų
Cell a
4.8128
Å
Cell b
4.8128
Å
Cell c
22.5129
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PBr
P
6.00 · 50.0%
Br
6.00 · 50.0%

Energy & Stability

Energy above hull
0.7060
eV/atom
Formation energy
0.4677
eV/atom
Corrected total energy
-36.8839
eV
Raw total energy
-36.8839
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
11.7219
Total magnetisation
4.1089
μB

Additional Information

Prototype ID

AB_690_spg166

Decomposition

PBr3 P

Computed at

2023-04-25 04:42:58

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: agm005509282).

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 agm005509282
data_agm005509282
_cell_length_a     4.81275
_cell_length_b     4.81275
_cell_length_c     22.51289
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       451.59458
_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 0.00000 0.00000 0.04619 1.00000
  P2 P 0.00000 0.00000 0.95381 1.00000
  P3 P 0.33333 0.66667 0.37934 1.00000
  P4 P 0.33333 0.66667 0.28697 1.00000
  P5 P 0.66667 0.33333 0.71303 1.00000
  P6 P 0.66667 0.33333 0.62066 1.00000
  Br1 Br 0.00000 0.00000 0.39885 1.00000
  Br2 Br 0.00000 0.00000 0.60115 1.00000
  Br3 Br 0.33333 0.66667 0.73261 1.00000
  Br4 Br 0.33333 0.66667 0.93447 1.00000
  Br5 Br 0.66667 0.33333 0.06553 1.00000
  Br6 Br 0.66667 0.33333 0.26739 1.00000
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