Navigation

HEAS Data Platform · Materials Science Database

Cs2PtI

Alexandria ALEX

Alex-ID: agm005492977 · Space group: I-42d (#122)

Basic Information

Formula
Cs2PtI
Alex-ID
agm005492977
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
482.65
ų
Cell a
9.9208
Å
Cell b
9.9208
Å
Cell c
9.9208
Å
α angle
134.90
°
β angle
134.90
°
γ angle
65.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2PtI
Cs
4.00 · 50.0%
Pt
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.6905
eV/atom
Formation energy
-0.1640
eV/atom
Corrected total energy
-20.0139
eV
Raw total energy
-20.0139
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.2911
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_7130_spg1

Decomposition

Cs2Pt3 Cs CsI

Computed at

2023-03-18 23:16:49.615042

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: agm005492977).

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 agm005492977
data_agm005492977
_cell_length_a     9.92078
_cell_length_b     9.92078
_cell_length_c     9.92078
_cell_angle_alpha  134.89527
_cell_angle_beta   134.89527
_cell_angle_gamma  65.69297
_cell_volume       482.65323
_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 0.03903 0.62500 0.91403 1.00000
  Cs2 Cs 0.71097 0.12500 0.08597 1.00000
  Cs3 Cs 0.37500 0.28903 0.41403 1.00000
  Cs4 Cs 0.87500 0.96097 0.58597 1.00000
  Pt1 Pt 0.75000 0.25000 0.50000 1.00000
  Pt2 Pt 0.00000 0.00000 0.00000 1.00000
  I1 I 0.25000 0.75000 0.50000 1.00000
  I2 I 0.50000 0.50000 0.00000 1.00000
Get direct link