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P2S4Br3

Alexandria ALEX

Alex-ID: agm005694884 · Space group: C2/c (#15)

Basic Information

Formula
P2S4Br3
Alex-ID
agm005694884
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
611.99
ų
Cell a
10.8925
Å
Cell b
8.9080
Å
Cell c
8.9080
Å
α angle
46.48
°
β angle
101.44
°
γ angle
101.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
P2S4Br3
P
4.00 · 22.2%
S
8.00 · 44.4%
Br
6.00 · 33.3%

Energy & Stability

Energy above hull
0.2756
eV/atom
Formation energy
-0.2368
eV/atom
Corrected total energy
-68.9579
eV
Raw total energy
-63.6502
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0196
eV
DOS at Fermi level
5.3818
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1251_spg15

Decomposition

PBr5 P2S7 PBr3

Computed at

2023-06-27 23:54:03.927115

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: agm005694884).

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 agm005694884
data_agm005694884
_cell_length_a     10.89251
_cell_length_b     8.90799
_cell_length_c     8.90799
_cell_angle_alpha  46.48100
_cell_angle_beta   101.44349
_cell_angle_gamma  101.44343
_cell_volume       611.99178
_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 0.51229 0.14757 0.47450 1.00000
  P2 P 0.98771 0.52550 0.85243 1.00000
  P3 P 0.48771 0.85243 0.52550 1.00000
  P4 P 0.01229 0.47450 0.14757 1.00000
  S1 S 0.45929 0.96019 0.22781 1.00000
  S2 S 0.04071 0.77219 0.03981 1.00000
  S3 S 0.54071 0.03981 0.77219 1.00000
  S4 S 0.95929 0.22781 0.96019 1.00000
  S5 S 0.17260 0.32222 0.30439 1.00000
  S6 S 0.32740 0.69561 0.67777 1.00000
  S7 S 0.82740 0.67778 0.69561 1.00000
  S8 S 0.67260 0.30439 0.32223 1.00000
  Br1 Br 0.89710 0.93246 0.35914 1.00000
  Br2 Br 0.60289 0.64086 0.06754 1.00000
  Br3 Br 0.10290 0.06754 0.64086 1.00000
  Br4 Br 0.39711 0.35914 0.93246 1.00000
  Br5 Br 0.25000 0.82775 0.17225 1.00000
  Br6 Br 0.75000 0.17225 0.82775 1.00000
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