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Pt4I8Cl

Alexandria ALEX

Alex-ID: agm098062831 · Space group: P1 (#1)

Basic Information

Formula
Pt4I8Cl
Alex-ID
agm098062831
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
516.96
ų
Cell a
3.8627
Å
Cell b
15.2538
Å
Cell c
13.5129
Å
α angle
41.03
°
β angle
98.34
°
γ angle
97.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pt4I8Cl
Pt
4.00 · 30.8%
I
8.00 · 61.5%
Cl
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1424
eV/atom
Formation energy
-0.0624
eV/atom
Corrected total energy
-38.8187
eV
Raw total energy
-38.8187
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.7540
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1342_spg8

Decomposition

Pt3I8 PtI2 PtCl2

Computed at

2025-06-21 04:10:12

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: agm098062831).

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 agm098062831
data_agm098062831
_cell_length_a     3.86266
_cell_length_b     15.25378
_cell_length_c     13.51285
_cell_angle_alpha  41.03449
_cell_angle_beta   98.33777
_cell_angle_gamma  97.35333
_cell_volume       516.96491
_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 0.99975 0.77989 0.05617 1.00000
  Pt2 Pt 0.93496 0.50797 0.19936 1.00000
  Pt3 Pt 0.60166 0.37942 0.66293 1.00000
  Pt4 Pt 0.26348 0.94447 0.45785 1.00000
  I1 I 0.82655 0.43166 0.05775 1.00000
  I2 I 0.43246 0.69402 0.00912 1.00000
  I3 I 0.10305 0.55556 0.48997 1.00000
  I4 I 0.08961 0.20050 0.81768 1.00000
  I5 I 0.69533 0.92014 0.34780 1.00000
  I6 I 0.44848 0.33630 0.39726 1.00000
  I7 I 0.71754 0.41180 0.85995 1.00000
  I8 I 0.83178 0.97182 0.56510 1.00000
  Cl1 Cl 0.55536 0.86644 0.07906 1.00000
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