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K3IrSe3

Alexandria ALEX

Alex-ID: agm071069103 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
K3IrSe3
Alex-ID
agm071069103
Elements
3
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
1,756.10
ų
Cell a
12.0647
Å
Cell b
12.0647
Å
Cell c
12.0647
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K3IrSe3
K
12.00 · 42.9%
Ir
4.00 · 14.3%
Se
12.00 · 42.9%

Energy & Stability

Energy above hull
0.3296
eV/atom
Formation energy
-0.4994
eV/atom
Corrected total energy
-104.5396
eV
Raw total energy
-104.5396
eV

Electronic Structure

Indirect band gap
0.4138
eV
Direct band gap
0.4138
eV
DOS at Fermi level
9.3229
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C3_2855_spg212

Decomposition

KIrSe2 K2Se

Computed at

2024-08-06 23:36:46.990614

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: agm071069103).

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 agm071069103
data_agm071069103
_cell_length_a     12.06470
_cell_length_b     12.06470
_cell_length_c     12.06470
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       1756.10182
_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 0.62500 0.79175 0.45825 1.00000
  K2 K 0.87500 0.20825 0.95825 1.00000
  K3 K 0.37500 0.29175 0.04175 1.00000
  K4 K 0.12500 0.70825 0.54175 1.00000
  K5 K 0.45825 0.62500 0.79175 1.00000
  K6 K 0.95825 0.87500 0.20825 1.00000
  K7 K 0.04175 0.37500 0.29175 1.00000
  K8 K 0.54175 0.12500 0.70825 1.00000
  K9 K 0.79175 0.45825 0.62500 1.00000
  K10 K 0.20825 0.95825 0.87500 1.00000
  K11 K 0.29175 0.04175 0.37500 1.00000
  K12 K 0.70825 0.54175 0.12500 1.00000
  Ir1 Ir 0.12500 0.12500 0.12500 1.00000
  Ir2 Ir 0.37500 0.87500 0.62500 1.00000
  Ir3 Ir 0.87500 0.62500 0.37500 1.00000
  Ir4 Ir 0.62500 0.37500 0.87500 1.00000
  Se1 Se 0.62500 0.23835 0.01165 1.00000
  Se2 Se 0.87500 0.76165 0.51165 1.00000
  Se3 Se 0.37500 0.73835 0.48835 1.00000
  Se4 Se 0.12500 0.26165 0.98835 1.00000
  Se5 Se 0.01165 0.62500 0.23835 1.00000
  Se6 Se 0.51165 0.87500 0.76165 1.00000
  Se7 Se 0.48835 0.37500 0.73835 1.00000
  Se8 Se 0.98835 0.12500 0.26165 1.00000
  Se9 Se 0.23835 0.01165 0.62500 1.00000
  Se10 Se 0.76165 0.51165 0.87500 1.00000
  Se11 Se 0.73835 0.48835 0.37500 1.00000
  Se12 Se 0.26165 0.98835 0.12500 1.00000
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