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K3Ir3PtSe8

Alexandria ALEX

Alex-ID: agm045401430 · Space group: R-3m (#166)

Basic Information

Formula
K3Ir3PtSe8
Alex-ID
agm045401430
Elements
4
Sites
15
Space group
R-3m (#166)
Crystal system
trigonal
Volume
376.27
ų
Cell a
8.5316
Å
Cell b
8.5316
Å
Cell c
8.5316
Å
α angle
53.88
°
β angle
53.88
°
γ angle
53.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3Ir3PtSe8
K
3.00 · 20.0%
Ir
3.00 · 20.0%
Pt
1.00 · 6.7%
Se
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0194
eV/atom
Formation energy
-0.5993
eV/atom
Corrected total energy
-72.8923
eV
Raw total energy
-72.8923
eV

Electronic Structure

Indirect band gap
0.6497
eV
Direct band gap
0.6688
eV
DOS at Fermi level
-0.3328
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C3D8_25_spg166

Decomposition

K(IrSe2)4 KIrSe2 K2PtSe2

Computed at

2025-01-21 00:44:27

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: agm045401430).

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 agm045401430
data_agm045401430
_cell_length_a     8.53162
_cell_length_b     8.53162
_cell_length_c     8.53162
_cell_angle_alpha  53.87567
_cell_angle_beta   53.87567
_cell_angle_gamma  53.87567
_cell_volume       376.27299
_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
  K1 K 0.50000 0.50000 0.00000 1.00000
  K2 K 0.00000 0.50000 0.50000 1.00000
  K3 K 0.50000 0.00000 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.50000 1.00000
  Ir2 Ir 0.50000 0.00000 0.00000 1.00000
  Ir3 Ir 0.00000 0.50000 0.00000 1.00000
  Pt1 Pt 0.50000 0.50000 0.50000 1.00000
  Se1 Se 0.77758 0.77758 0.77758 1.00000
  Se2 Se 0.22242 0.22242 0.22242 1.00000
  Se3 Se 0.27505 0.27505 0.78253 1.00000
  Se4 Se 0.72495 0.72495 0.21747 1.00000
  Se5 Se 0.78253 0.27505 0.27505 1.00000
  Se6 Se 0.21747 0.72495 0.72495 1.00000
  Se7 Se 0.27505 0.78253 0.27505 1.00000
  Se8 Se 0.72495 0.21747 0.72495 1.00000
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