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Pt2S3Br

Alexandria ALEX

Alex-ID: agm005697527 · Space group: C2/m (#12)

Basic Information

Formula
Pt2S3Br
Alex-ID
agm005697527
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
270.17
ų
Cell a
7.4223
Å
Cell b
7.1516
Å
Cell c
5.9764
Å
α angle
90.00
°
β angle
78.09
°
γ angle
118.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2S3Br
Pt
4.00 · 33.3%
S
6.00 · 50.0%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.5702
eV/atom
Corrected total energy
-59.3052
eV
Raw total energy
-55.3244
eV

Electronic Structure

Indirect band gap
0.3783
eV
Direct band gap
0.4161
eV
DOS at Fermi level
-0.0462
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_2412_spg12

Decomposition

PtBr4 PtS PtS2

Computed at

2023-08-25 03:56:56.355387

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: agm005697527).

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 agm005697527
data_agm005697527
_cell_length_a     7.42232
_cell_length_b     7.15156
_cell_length_c     5.97638
_cell_angle_alpha  90.00000
_cell_angle_beta   78.08794
_cell_angle_gamma  118.80043
_cell_volume       270.17042
_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
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  Pt2 Pt 0.00000 0.50000 0.00000 1.00000
  Pt3 Pt 0.50000 0.50000 0.00000 1.00000
  Pt4 Pt 0.50000 0.00000 0.00000 1.00000
  S1 S 0.20860 0.36567 0.80879 1.00000
  S2 S 0.20860 0.84293 0.80879 1.00000
  S3 S 0.71663 0.85831 0.79776 1.00000
  S4 S 0.28337 0.14169 0.20224 1.00000
  S5 S 0.79140 0.63433 0.19121 1.00000
  S6 S 0.79140 0.15707 0.19121 1.00000
  Br1 Br 0.36445 0.68223 0.30003 1.00000
  Br2 Br 0.63555 0.31777 0.69997 1.00000
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