Navigation

HEAS Data Platform · Materials Science Database

K2La3Zr3Ir

Alexandria ALEX

Alex-ID: agm034121228 · Space group: P-62m (#189)

Alexandria Database API

Basic Information

Formula
K2La3Zr3Ir
Alex-ID
agm034121228
Elements
4
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
311.83
ų
Cell a
10.0481
Å
Cell b
10.0481
Å
Cell c
3.5663
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2La3Zr3Ir
K
2.00 · 22.2%
La
3.00 · 33.3%
Zr
3.00 · 33.3%
Ir
1.00 · 11.1%

Energy & Stability

Energy above hull
0.4657
eV/atom
Formation energy
0.2342
eV/atom
Corrected total energy
-49.3847
eV
Raw total energy
-49.3847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.9698
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D3_28_spg189

Decomposition

Zr3Ir K La

Computed at

2024-09-04 14:57:20.174014

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: agm034121228).

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 agm034121228
data_agm034121228
_cell_length_a     10.04813
_cell_length_b     10.04813
_cell_length_c     3.56631
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       311.83134
_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 0.66667 0.33333 0.50000 1.00000
  K2 K 0.33333 0.66667 0.50000 1.00000
  La1 La 0.32687 0.32687 0.00000 1.00000
  La2 La 0.67313 0.00000 0.00000 1.00000
  La3 La 0.00000 0.67313 0.00000 1.00000
  Zr1 Zr 0.00000 0.20315 0.50000 1.00000
  Zr2 Zr 0.20315 0.00000 0.50000 1.00000
  Zr3 Zr 0.79685 0.79685 0.50000 1.00000
  Ir1 Ir 0.00000 0.00000 0.00000 1.00000
Get direct link