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CsPtI6

Alexandria ALEX

Alex-ID: agm005752020 · Space group: C2/m (#12)

Basic Information

Formula
CsPtI6
Alex-ID
agm005752020
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.71
ų
Cell a
7.7508
Å
Cell b
7.7508
Å
Cell c
8.1294
Å
α angle
102.91
°
β angle
111.27
°
γ angle
112.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsPtI6
Cs
1.00 · 12.5%
Pt
1.00 · 12.5%
I
6.00 · 75.0%

Energy & Stability

Energy above hull
0.0751
eV/atom
Formation energy
-0.4128
eV/atom
Corrected total energy
-19.5474
eV
Raw total energy
-19.5474
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.0782
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_744_spg12

Decomposition

PtI4 Cs2PtI6 I

Computed at

2023-07-24 21:59:55.820936

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: agm005752020).

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 agm005752020
data_agm005752020
_cell_length_a     7.75077
_cell_length_b     7.75077
_cell_length_c     8.12941
_cell_angle_alpha  102.91101
_cell_angle_beta   111.27158
_cell_angle_gamma  112.65213
_cell_volume       380.70689
_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
  Cs1 Cs 0.00000 0.50000 0.50000 1.00000
  Pt1 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.64677 0.62310 0.73637 1.00000
  I2 I 0.11327 0.08960 0.73637 1.00000
  I3 I 0.88673 0.91040 0.26363 1.00000
  I4 I 0.35323 0.37690 0.26363 1.00000
  I5 I 0.75616 0.17520 0.93136 1.00000
  I6 I 0.24384 0.82480 0.06864 1.00000
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