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Pa4S8Br

Alexandria ALEX

Alex-ID: agm097658513 · Space group: P1 (#1)

Basic Information

Formula
Pa4S8Br
Alex-ID
agm097658513
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
296.53
ų
Cell a
5.5217
Å
Cell b
8.1853
Å
Cell c
7.1145
Å
α angle
111.94
°
β angle
87.77
°
γ angle
96.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pa4S8Br
Pa
4.00 · 30.8%
S
8.00 · 61.5%
Br
1.00 · 7.7%

Energy & Stability

Energy above hull
0.0850
eV/atom
Formation energy
-1.9126
eV/atom
Corrected total energy
-97.5513
eV
Raw total energy
-92.2436
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0014
eV
DOS at Fermi level
10.4350
Total magnetisation
2.1621
μB

Additional Information

Prototype ID

AB4C8_723_spg1

Decomposition

Pa2S5 PaBr5 PaS2

Computed at

2025-06-19 10:42:32

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: agm097658513).

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 agm097658513
data_agm097658513
_cell_length_a     5.52171
_cell_length_b     8.18533
_cell_length_c     7.11452
_cell_angle_alpha  111.93985
_cell_angle_beta   87.77460
_cell_angle_gamma  96.19200
_cell_volume       296.52631
_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
  Pa1 Pa 0.24202 0.91969 0.94132 1.00000
  Pa2 Pa 0.82889 0.52130 0.88633 1.00000
  Pa3 Pa 0.12444 0.46451 0.34295 1.00000
  Pa4 Pa 0.99357 0.00996 0.52732 1.00000
  S1 S 0.46585 0.97958 0.63701 1.00000
  S2 S 0.60878 0.48952 0.20930 1.00000
  S3 S 0.79162 0.29177 0.51319 1.00000
  S4 S 0.90682 0.73333 0.64865 1.00000
  S5 S 0.29318 0.16185 0.31918 1.00000
  S6 S 0.15038 0.72748 0.19560 1.00000
  S7 S 0.33941 0.56221 0.73793 1.00000
  S8 S 0.03622 0.23212 0.92882 1.00000
  Br1 Br 0.71881 0.90668 0.11240 1.00000
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