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In2PtI8

Alexandria ALEX

Alex-ID: agm047282652 · Space group: C2/m (#12)

Basic Information

Formula
In2PtI8
Alex-ID
agm047282652
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
586.99
ų
Cell a
8.1698
Å
Cell b
8.6455
Å
Cell c
8.6749
Å
α angle
74.55
°
β angle
84.87
°
γ angle
85.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In2PtI8
In
2.00 · 18.2%
Pt
1.00 · 9.1%
I
8.00 · 72.7%

Energy & Stability

Energy above hull
0.0070
eV/atom
Formation energy
-0.3722
eV/atom
Corrected total energy
-28.1231
eV
Raw total energy
-28.1231
eV

Electronic Structure

Indirect band gap
1.7504
eV
Direct band gap
1.7578
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_144_spg12

Decomposition

PtI2 InI3

Computed at

2024-12-08 13:57:12

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: agm047282652).

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 agm047282652
data_agm047282652
_cell_length_a     8.16982
_cell_length_b     8.64550
_cell_length_c     8.67494
_cell_angle_alpha  74.55443
_cell_angle_beta   84.87278
_cell_angle_gamma  85.05426
_cell_volume       586.99298
_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
  In1 In 0.67503 0.23819 0.23975 1.00000
  In2 In 0.32497 0.76181 0.76025 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.14939 0.71021 0.06881 1.00000
  I2 I 0.85111 0.92970 0.28955 1.00000
  I3 I 0.34796 0.21977 0.22386 1.00000
  I4 I 0.65204 0.78023 0.77614 1.00000
  I5 I 0.14889 0.07030 0.71045 1.00000
  I6 I 0.85061 0.28979 0.93119 1.00000
  I7 I 0.77437 0.41813 0.41984 1.00000
  I8 I 0.22563 0.58187 0.58016 1.00000
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