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KBi5Ru3

Alexandria ALEX

Alex-ID: agm072806964 · Space group: P6/mmm (#191)

Basic Information

Formula
KBi5Ru3
Alex-ID
agm072806964
Elements
3
Sites
9
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
259.69
ų
Cell a
5.8206
Å
Cell b
5.8206
Å
Cell c
8.8511
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBi5Ru3
K
1.00 · 11.1%
Bi
5.00 · 55.6%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.2245
eV/atom
Formation energy
0.1101
eV/atom
Corrected total energy
-47.3434
eV
Raw total energy
-47.3434
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.6652
Total magnetisation
1.2075
μB

Additional Information

Prototype ID

AB3C5_1064_spg191

Decomposition

KBi2 Bi Ru

Computed at

2024-09-24 12:34:38.226012

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: agm072806964).

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 agm072806964
data_agm072806964
_cell_length_a     5.82058
_cell_length_b     5.82058
_cell_length_c     8.85108
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       259.69226
_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 0.00000 0.00000 0.00000 1.00000
  Bi1 Bi 0.00000 0.00000 0.50000 1.00000
  Bi2 Bi 0.66667 0.33333 0.75205 1.00000
  Bi3 Bi 0.33333 0.66667 0.24795 1.00000
  Bi4 Bi 0.33333 0.66667 0.75205 1.00000
  Bi5 Bi 0.66667 0.33333 0.24795 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.50000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.50000 1.00000
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