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ZnPtI6

Alexandria ALEX

Alex-ID: agm005800331 · Space group: C2/m (#12)

Basic Information

Formula
ZnPtI6
Alex-ID
agm005800331
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
373.47
ų
Cell a
9.3540
Å
Cell b
7.4510
Å
Cell c
7.4510
Å
α angle
115.69
°
β angle
108.71
°
γ angle
108.71
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
ZnPtI6
Zn
1.00 · 12.5%
Pt
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.1100
eV/atom
Formation energy
-0.1808
eV/atom
Corrected total energy
-18.1133
eV
Raw total energy
-18.1133
eV

Electronic Structure

Indirect band gap
0.9050
eV
Direct band gap
0.9134
eV
DOS at Fermi level
-0.0731
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_300_spg12

Decomposition

PtI4 ZnI2

Computed at

2023-07-25 10:32:29.208410

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: agm005800331).

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 agm005800331
data_agm005800331
_cell_length_a     9.35396
_cell_length_b     7.45103
_cell_length_c     7.45104
_cell_angle_alpha  115.68533
_cell_angle_beta   108.70808
_cell_angle_gamma  108.70799
_cell_volume       373.47281
_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
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  I1 I 0.72423 0.62179 0.91121 1.00000
  I2 I 0.72423 0.91121 0.62179 1.00000
  I3 I 0.27577 0.08879 0.37821 1.00000
  I4 I 0.27577 0.37821 0.08879 1.00000
  I5 I 0.87682 0.28293 0.28293 1.00000
  I6 I 0.12318 0.71707 0.71707 1.00000
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