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P(HBr3)2

Alexandria ALEX

Alex-ID: agm005759111 · Space group: C2/c (#15)

Basic Information

Formula
P(HBr3)2
Alex-ID
agm005759111
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
673.53
ų
Cell a
5.9448
Å
Cell b
11.3423
Å
Cell c
11.3423
Å
α angle
68.81
°
β angle
74.28
°
γ angle
74.28
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(HBr3)2
P
2.00 · 11.1%
H
4.00 · 22.2%
Br
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0652
eV/atom
Formation energy
-0.2532
eV/atom
Corrected total energy
-48.4112
eV
Raw total energy
-48.4112
eV

Electronic Structure

Indirect band gap
0.3059
eV
Direct band gap
0.3547
eV
DOS at Fermi level
3.4826
Total magnetisation
2.0975
μB

Additional Information

Prototype ID

AB2C6_2461_spg15

Decomposition

PBr5 HBr PBr3

Computed at

2023-07-07 10:33:49.318619

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: agm005759111).

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 agm005759111
data_agm005759111
_cell_length_a     5.94484
_cell_length_b     11.34232
_cell_length_c     11.34231
_cell_angle_alpha  68.81351
_cell_angle_beta   74.27562
_cell_angle_gamma  74.27562
_cell_volume       673.53057
_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 0.25000 0.23749 0.76251 1.00000
  P2 P 0.75000 0.76251 0.23749 1.00000
  H1 H 0.84225 0.71559 0.76273 1.00000
  H2 H 0.65775 0.23727 0.28441 1.00000
  H3 H 0.15775 0.28441 0.23727 1.00000
  H4 H 0.34225 0.76273 0.71559 1.00000
  Br1 Br 0.14965 0.83517 0.64440 1.00000
  Br2 Br 0.35035 0.35560 0.16483 1.00000
  Br3 Br 0.85035 0.16483 0.35560 1.00000
  Br4 Br 0.64965 0.64440 0.83517 1.00000
  Br5 Br 0.90017 0.73039 0.41498 1.00000
  Br6 Br 0.59983 0.58502 0.26961 1.00000
  Br7 Br 0.09983 0.26961 0.58502 1.00000
  Br8 Br 0.40017 0.41498 0.73039 1.00000
  Br9 Br 0.04465 0.78886 0.05626 1.00000
  Br10 Br 0.45535 0.94374 0.21114 1.00000
  Br11 Br 0.95535 0.21114 0.94374 1.00000
  Br12 Br 0.54465 0.05626 0.78886 1.00000
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