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Pt2I6Br

Alexandria ALEX

Alex-ID: agm005689178 · Space group: C2/m (#12)

Basic Information

Formula
Pt2I6Br
Alex-ID
agm005689178
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
354.18
ų
Cell a
4.0768
Å
Cell b
8.1084
Å
Cell c
11.1605
Å
α angle
97.06
°
β angle
90.00
°
γ angle
104.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt2I6Br
Pt
2.00 · 22.2%
I
6.00 · 66.7%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1120
eV/atom
Formation energy
-0.0186
eV/atom
Corrected total energy
-23.3168
eV
Raw total energy
-23.3168
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.4029
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB2C6_841_spg12

Decomposition

Pt3I8 PtBr4 PtI4

Computed at

2023-07-06 13:46:14.880826

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: agm005689178).

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 agm005689178
data_agm005689178
_cell_length_a     4.07680
_cell_length_b     8.10839
_cell_length_c     11.16052
_cell_angle_alpha  97.06395
_cell_angle_beta   90.00019
_cell_angle_gamma  104.56005
_cell_volume       354.18305
_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 0.75737 0.51473 0.84202 1.00000
  Pt2 Pt 0.24263 0.48527 0.15798 1.00000
  I1 I 0.16908 0.33816 0.71988 1.00000
  I2 I 0.65090 0.30179 0.02685 1.00000
  I3 I 0.34910 0.69821 0.97315 1.00000
  I4 I 0.86981 0.73962 0.67930 1.00000
  I5 I 0.13019 0.26038 0.32070 1.00000
  I6 I 0.83092 0.66184 0.28012 1.00000
  Br1 Br 0.00000 0.00000 0.50000 1.00000
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