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KRu3

Alexandria ALEX

Alex-ID: agm005495706 · Space group: Cmcm (#63)

Basic Information

Formula
KRu3
Alex-ID
agm005495706
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
143.01
ų
Cell a
5.6940
Å
Cell b
5.6940
Å
Cell c
4.5128
Å
α angle
90.00
°
β angle
90.00
°
γ angle
102.20
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KRu3
K
2.00 · 25.0%
Ru
6.00 · 75.0%

Energy & Stability

Energy above hull
1.0430
eV/atom
Formation energy
1.0430
eV/atom
Corrected total energy
-49.5157
eV
Raw total energy
-49.5157
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0073
eV
DOS at Fermi level
11.5191
Total magnetisation
1.3092
μB

Additional Information

Prototype ID

AB3_1697_spg63

Decomposition

Ru K

Computed at

2023-03-19 00:21:22.488206

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: agm005495706).

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 agm005495706
data_agm005495706
_cell_length_a     5.69400
_cell_length_b     5.69400
_cell_length_c     4.51279
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  102.19723
_cell_volume       143.00950
_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 0.43822 0.56178 0.25000 1.00000
  K2 K 0.56178 0.43822 0.75000 1.00000
  Ru1 Ru 0.92899 0.07101 0.75000 1.00000
  Ru2 Ru 0.07101 0.92899 0.25000 1.00000
  Ru3 Ru 0.04446 0.62423 0.75000 1.00000
  Ru4 Ru 0.95554 0.37577 0.25000 1.00000
  Ru5 Ru 0.37577 0.95554 0.75000 1.00000
  Ru6 Ru 0.62423 0.04446 0.25000 1.00000
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