Navigation

HEAS Data Platform · Materials Science Database

KHIrPdSeS

Alexandria ALEX

Alex-ID: agm006352272 · Space group: P1 (#1)

Alexandria Database API

Basic Information

Formula
KHIrPdSeS
Alex-ID
agm006352272
Elements
6
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
118.19
ų
Cell a
3.7970
Å
Cell b
4.3712
Å
Cell c
7.7282
Å
α angle
86.07
°
β angle
74.39
°
γ angle
104.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KHIrPdSeS
K
1.00 · 16.7%
H
1.00 · 16.7%
Ir
1.00 · 16.7%
Pd
1.00 · 16.7%
Se
1.00 · 16.7%
S
1.00 · 16.7%

Energy & Stability

Energy above hull
0.1824
eV/atom
Formation energy
-0.4717
eV/atom
Corrected total energy
-28.8441
eV
Raw total energy
-28.1806
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.0021
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCDEF_14_spg8

Decomposition

KHS H3IrS3 HPd K2Pd3Se4 K(IrS2)4 Ir

Computed at

2024-02-25 12:35:41

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: agm006352272).

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 agm006352272
data_agm006352272
_cell_length_a     3.79702
_cell_length_b     4.37125
_cell_length_c     7.72821
_cell_angle_alpha  86.06724
_cell_angle_beta   74.39357
_cell_angle_gamma  104.72370
_cell_volume       118.18648
_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 0.33767 0.53633 0.26907 1.00000
  H1 H 0.52264 0.10958 0.43486 1.00000
  Ir1 Ir 0.33865 0.98697 0.65275 1.00000
  Pd1 Pd 0.82845 0.37691 0.81812 1.00000
  Se1 Se 0.13158 0.03763 0.98060 1.00000
  S1 S 0.79633 0.72474 0.58954 1.00000
Get direct link