Navigation

HEAS Data Platform · Materials Science Database

Cs6PtI

Alexandria ALEX

Alex-ID: agm005809690 · Space group: C2/m (#12)

Basic Information

Formula
Cs6PtI
Alex-ID
agm005809690
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
652.20
ų
Cell a
9.5640
Å
Cell b
9.5640
Å
Cell c
9.0969
Å
α angle
64.06
°
β angle
64.06
°
γ angle
67.03
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs6PtI
Cs
6.00 · 75.0%
Pt
1.00 · 12.5%
I
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0685
eV/atom
Formation energy
-0.3588
eV/atom
Corrected total energy
-15.6467
eV
Raw total energy
-15.6467
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.4506
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_369_spg12

Decomposition

Cs2Pt3 Cs CsI

Computed at

2023-07-24 21:52:37.536352

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: agm005809690).

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 agm005809690
data_agm005809690
_cell_length_a     9.56402
_cell_length_b     9.56402
_cell_length_c     9.09689
_cell_angle_alpha  64.05852
_cell_angle_beta   64.05852
_cell_angle_gamma  67.03128
_cell_volume       652.19818
_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 0.73245 0.73245 0.44642 1.00000
  Cs2 Cs 0.34301 0.79977 0.19861 1.00000
  Cs3 Cs 0.26755 0.26755 0.55358 1.00000
  Cs4 Cs 0.20023 0.65699 0.80139 1.00000
  Cs5 Cs 0.65699 0.20023 0.80139 1.00000
  Cs6 Cs 0.79977 0.34301 0.19861 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
Get direct link