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KZn4Ru

Alexandria ALEX

Alex-ID: agm005452763 · Space group: F-43m (#216)

Basic Information

Formula
KZn4Ru
Alex-ID
agm005452763
Elements
3
Sites
6
Space group
F-43m (#216)
Crystal system
cubic
Volume
103.75
ų
Cell a
5.2743
Å
Cell b
5.2743
Å
Cell c
5.2743
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KZn4Ru
K
1.00 · 16.7%
Zn
4.00 · 66.7%
Ru
1.00 · 16.7%

Energy & Stability

Energy above hull
0.4929
eV/atom
Formation energy
0.3875
eV/atom
Corrected total energy
-13.1662
eV
Raw total energy
-13.1662
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.7298
Total magnetisation
0.9940
μB

Additional Information

Prototype ID

ABC4_12_spg216

Decomposition

Zn41Ru8 Zn3Ru K

Computed at

2023-03-21 08:44:11.324690

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: agm005452763).

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 agm005452763
data_agm005452763
_cell_length_a     5.27430
_cell_length_b     5.27430
_cell_length_c     5.27430
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       103.74806
_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 0.75000 0.75000 0.75000 1.00000
  Zn1 Zn 0.88053 0.37316 0.37316 1.00000
  Zn2 Zn 0.37316 0.37316 0.88053 1.00000
  Zn3 Zn 0.37316 0.88053 0.37316 1.00000
  Zn4 Zn 0.37316 0.37316 0.37316 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
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