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AlPtI6

Alexandria ALEX

Alex-ID: agm005807418 · Space group: C2/m (#12)

Basic Information

Formula
AlPtI6
Alex-ID
agm005807418
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
335.37
ų
Cell a
7.4613
Å
Cell b
7.5679
Å
Cell c
7.5680
Å
α angle
115.47
°
β angle
105.30
°
γ angle
105.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlPtI6
Al
1.00 · 12.5%
Pt
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1112
eV/atom
Formation energy
-0.2749
eV/atom
Corrected total energy
-21.3336
eV
Raw total energy
-21.3336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.3236
eV
DOS at Fermi level
2.6736
Total magnetisation
0.8594
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

Pt3I8 PtI4 AlI3

Computed at

2023-07-24 16:15:50.393150

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: agm005807418).

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 agm005807418
data_agm005807418
_cell_length_a     7.46135
_cell_length_b     7.56786
_cell_length_c     7.56797
_cell_angle_alpha  115.46749
_cell_angle_beta   105.30272
_cell_angle_gamma  105.30272
_cell_volume       335.36896
_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
  Al1 Al 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  I1 I 0.74993 0.58253 0.87149 1.00000
  I2 I 0.74993 0.87150 0.58254 1.00000
  I3 I 0.25007 0.12850 0.41746 1.00000
  I4 I 0.25007 0.41747 0.12851 1.00000
  I5 I 0.75037 0.16350 0.16351 1.00000
  I6 I 0.24963 0.83650 0.83649 1.00000
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