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In4PtI8

Alexandria ALEX

Alex-ID: agm097429344 · Space group: P1 (#1)

Basic Information

Formula
In4PtI8
Alex-ID
agm097429344
Elements
3
Sites
13
Space group
P1 (#1)
Crystal system
triclinic
Volume
561.99
ų
Cell a
4.4304
Å
Cell b
12.2570
Å
Cell c
12.0716
Å
α angle
120.91
°
β angle
89.07
°
γ angle
92.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
In4PtI8
In
4.00 · 30.8%
Pt
1.00 · 7.7%
I
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1970
eV/atom
Formation energy
-0.2802
eV/atom
Corrected total energy
-33.2107
eV
Raw total energy
-33.2107
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.4078
eV
DOS at Fermi level
4.0750
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_1280_spg1

Decomposition

In2Pt3 InI2 InI3

Computed at

2025-06-16 04:23:19

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: agm097429344).

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 agm097429344
data_agm097429344
_cell_length_a     4.43040
_cell_length_b     12.25699
_cell_length_c     12.07157
_cell_angle_alpha  120.90566
_cell_angle_beta   89.07029
_cell_angle_gamma  92.31080
_cell_volume       561.98546
_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 0.90079 0.89111 0.90235 1.00000
  In2 In 0.92439 0.16647 0.72751 1.00000
  In3 In 0.96198 0.51082 0.19760 1.00000
  In4 In 0.93259 0.30691 0.40966 1.00000
  Pt1 Pt 0.41502 0.02536 0.93603 1.00000
  I1 I 0.40675 0.08118 0.17738 1.00000
  I2 I 0.43999 0.27609 0.98273 1.00000
  I3 I 0.53244 0.76718 0.26573 1.00000
  I4 I 0.95417 0.61494 0.73915 1.00000
  I5 I 0.45270 0.50985 0.40130 1.00000
  I6 I 0.42984 0.23325 0.56753 1.00000
  I7 I 0.74073 0.69080 0.00987 1.00000
  I8 I 0.40861 0.92604 0.68315 1.00000
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