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K2Li2Ru

Alexandria ALEX

Alex-ID: agm005407593 · Space group: I4/mmm (#139)

Basic Information

Formula
K2Li2Ru
Alex-ID
agm005407593
Elements
3
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
162.65
ų
Cell a
6.0022
Å
Cell b
6.0022
Å
Cell c
6.0022
Å
α angle
114.77
°
β angle
114.77
°
γ angle
99.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
K2Li2Ru
K
2.00 · 40.0%
Li
2.00 · 40.0%
Ru
1.00 · 20.0%

Energy & Stability

Energy above hull
0.8716
eV/atom
Formation energy
0.8716
eV/atom
Corrected total energy
-10.9497
eV
Raw total energy
-10.9497
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0045
eV
DOS at Fermi level
4.6870
Total magnetisation
1.6928
μB

Additional Information

Prototype ID

AB2C2_25_spg139

Decomposition

K Li Ru

Computed at

2023-03-17 16:41:10.532080

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: agm005407593).

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 agm005407593
data_agm005407593
_cell_length_a     6.00219
_cell_length_b     6.00219
_cell_length_c     6.00219
_cell_angle_alpha  114.76534
_cell_angle_beta   114.76534
_cell_angle_gamma  99.33428
_cell_volume       162.65396
_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 0.25000 0.75000 0.50000 1.00000
  K2 K 0.75000 0.25000 0.50000 1.00000
  Li1 Li 0.31740 0.31740 0.00000 1.00000
  Li2 Li 0.68260 0.68260 0.00000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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