Navigation

HEAS Data Platform · Materials Science Database

KIrOs

Alexandria ALEX

Alex-ID: agm003085802 · Space group: P1 (#1)

Basic Information

Formula
KIrOs
Alex-ID
agm003085802
Elements
3
Sites
6
Space group
P1 (#1)
Crystal system
triclinic
Volume
139.85
ų
Cell a
4.8850
Å
Cell b
4.8981
Å
Cell c
6.6837
Å
α angle
87.58
°
β angle
105.99
°
γ angle
114.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KIrOs
K
2.00 · 33.3%
Ir
2.00 · 33.3%
Os
2.00 · 33.3%

Energy & Stability

Energy above hull
0.5604
eV/atom
Formation energy
0.5515
eV/atom
Corrected total energy
-39.0771
eV
Raw total energy
-39.0771
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0138
eV
DOS at Fermi level
4.8292
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_3708_spg2

Decomposition

Ir8Os IrOs5 K

Computed at

2023-03-26 01:39:50.366828

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: agm003085802).

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 agm003085802
data_agm003085802
_cell_length_a     4.88499
_cell_length_b     4.89806
_cell_length_c     6.68374
_cell_angle_alpha  87.57795
_cell_angle_beta   105.99305
_cell_angle_gamma  114.13046
_cell_volume       139.84630
_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 0.26523 0.07139 0.87450 1.00000
  K2 K 0.60118 0.67600 0.76748 1.00000
  Ir1 Ir 0.43561 0.10931 0.38100 1.00000
  Ir2 Ir 0.88655 0.09539 0.26355 1.00000
  Os1 Os 0.38171 0.59474 0.25715 1.00000
  Os2 Os 0.93299 0.60881 0.37915 1.00000
Get direct link