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PBr5

Alexandria ALEX

Alex-ID: agm005546433 · Space group: P6_3/mmc (#194)

Basic Information

Formula
PBr5
Alex-ID
agm005546433
Elements
2
Sites
12
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
516.14
ų
Cell a
8.5102
Å
Cell b
8.5102
Å
Cell c
8.2291
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PBr5
P
2.00 · 16.7%
Br
10.00 · 83.3%

Energy & Stability

Energy above hull
0.1534
eV/atom
Formation energy
-0.1538
eV/atom
Corrected total energy
-29.3944
eV
Raw total energy
-29.3944
eV

Electronic Structure

Indirect band gap
0.8042
eV
Direct band gap
0.8042
eV
DOS at Fermi level
-0.6216
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_17_spg194

Decomposition

PBr5

Computed at

2023-05-29 06:08:03.267380

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: agm005546433).

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 agm005546433
data_agm005546433
_cell_length_a     8.51022
_cell_length_b     8.51022
_cell_length_c     8.22908
_cell_angle_alpha  90.00000
_cell_angle_beta   89.99999
_cell_angle_gamma  120.00001
_cell_volume       516.13505
_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 0.33333 0.66667 0.25000 1.00000
  P2 P 0.66667 0.33333 0.75000 1.00000
  Br1 Br 0.66667 0.33333 0.46266 1.00000
  Br2 Br 0.33333 0.66667 0.96266 1.00000
  Br3 Br 0.81836 0.18164 0.75000 1.00000
  Br4 Br 0.18164 0.36329 0.25000 1.00000
  Br5 Br 0.63671 0.81836 0.25000 1.00000
  Br6 Br 0.36329 0.18164 0.75000 1.00000
  Br7 Br 0.81836 0.63671 0.75000 1.00000
  Br8 Br 0.18164 0.81836 0.25000 1.00000
  Br9 Br 0.66667 0.33333 0.03734 1.00000
  Br10 Br 0.33333 0.66667 0.53734 1.00000
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