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P(H4Br3)2

Alexandria ALEX

Alex-ID: agm072144374 · Space group: P1 (#1)

Basic Information

Formula
P(H4Br3)2
Alex-ID
agm072144374
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
398.26
ų
Cell a
5.4692
Å
Cell b
8.5221
Å
Cell c
10.3291
Å
α angle
108.13
°
β angle
110.77
°
γ angle
102.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P(H4Br3)2
P
1.00 · 6.7%
H
8.00 · 53.3%
Br
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1182
eV/atom
Formation energy
-0.1745
eV/atom
Corrected total energy
-43.9827
eV
Raw total energy
-43.9827
eV

Electronic Structure

Indirect band gap
1.6437
eV
Direct band gap
1.7526
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

AB6C8_1021_spg1

Decomposition

HBr PH4Br PBr3

Computed at

2024-10-06 13:35:05.075758

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: agm072144374).

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 agm072144374
data_agm072144374
_cell_length_a     5.46923
_cell_length_b     8.52207
_cell_length_c     10.32907
_cell_angle_alpha  108.13495
_cell_angle_beta   110.76534
_cell_angle_gamma  102.36323
_cell_volume       398.25645
_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 0.97773 0.96409 0.99755 1.00000
  H1 H 0.26954 0.06091 0.05215 1.00000
  H2 H 0.89886 0.09574 0.95229 1.00000
  H3 H 0.63098 0.80151 0.36018 1.00000
  H4 H 0.29346 0.62585 0.43721 1.00000
  H5 H 0.79612 0.56732 0.22540 1.00000
  H6 H 0.34302 0.17644 0.63737 1.00000
  H7 H 0.67932 0.35290 0.56327 1.00000
  H8 H 0.18232 0.41450 0.77343 1.00000
  Br1 Br 0.30673 0.17762 0.77326 1.00000
  Br2 Br 0.41059 0.20635 0.44580 1.00000
  Br3 Br 0.08252 0.55827 0.75677 1.00000
  Br4 Br 0.67893 0.80524 0.22857 1.00000
  Br5 Br 0.56202 0.77240 0.55368 1.00000
  Br6 Br 0.88785 0.42085 0.24308 1.00000
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