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KRu2

Alexandria ALEX

Alex-ID: agm002089983 · Space group: P2_1/m (#11)

Basic Information

Formula
KRu2
Alex-ID
agm002089983
Elements
2
Sites
6
Space group
P2_1/m (#11)
Crystal system
monoclinic
Volume
157.05
ų
Cell a
4.4759
Å
Cell b
4.1677
Å
Cell c
8.4374
Å
α angle
90.00
°
β angle
93.78
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRu2
K
2.00 · 33.3%
Ru
4.00 · 66.7%

Energy & Stability

Energy above hull
0.6234
eV/atom
Formation energy
0.6234
eV/atom
Corrected total energy
-35.5673
eV
Raw total energy
-35.5673
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
4.6590
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1307_spg31

Decomposition

Ru K

Computed at

2021-11-10 19:13:41.305922

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: agm002089983).

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 agm002089983
data_agm002089983
_cell_length_a     4.47595
_cell_length_b     4.16766
_cell_length_c     8.43743
_cell_angle_alpha  90.00000
_cell_angle_beta   93.78409
_cell_angle_gamma  90.00000
_cell_volume       157.05036
_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 0.73512 0.25000 0.34136 1.00000
  K2 K 0.26488 0.75000 0.65864 1.00000
  Ru1 Ru 0.30085 0.25000 0.99771 1.00000
  Ru2 Ru 0.69915 0.75000 0.00229 1.00000
  Ru3 Ru 0.82203 0.25000 0.86854 1.00000
  Ru4 Ru 0.17797 0.75000 0.13146 1.00000
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