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KBRu3

Alexandria ALEX

Alex-ID: agm002201068 · Space group: P6/mmm (#191)

Basic Information

Formula
KBRu3
Alex-ID
agm002201068
Elements
3
Sites
10
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
154.17
ų
Cell a
5.2572
Å
Cell b
5.8191
Å
Cell c
5.8191
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
KBRu3
Ru
6.00 · 60.0%
K
2.00 · 20.0%
B
2.00 · 20.0%

Energy & Stability

Energy above hull
0.7734
eV/atom
Formation energy
0.6433
eV/atom
Corrected total energy
-64.7817
eV
Raw total energy
-64.7817
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1949
Total magnetisation
1.6136
μB

Additional Information

Prototype ID

ABC3_286_spg191

Decomposition

BRu K Ru

Computed at

2023-03-24 08:51:20.830821

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: agm002201068).

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 agm002201068
data_agm002201068
_cell_length_a     5.25716
_cell_length_b     5.81910
_cell_length_c     5.81910
_cell_angle_alpha  120.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       154.16758
_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
  Ru1 Ru 0.23013 0.50000 0.00000 1.00000
  Ru2 Ru 0.23013 0.00000 0.50000 1.00000
  Ru3 Ru 0.23013 0.50000 0.50000 1.00000
  Ru4 Ru 0.76987 0.00000 0.50000 1.00000
  Ru5 Ru 0.76987 0.50000 0.00000 1.00000
  Ru6 Ru 0.76987 0.50000 0.50000 1.00000
  K1 K 0.50000 0.00000 0.00000 1.00000
  K2 K 0.00000 0.00000 0.00000 1.00000
  B1 B 0.50000 0.33333 0.66667 1.00000
  B2 B 0.50000 0.66667 0.33333 1.00000
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