Navigation

HEAS Data Platform · Materials Science Database

Yb6Bi2Ru

Alexandria ALEX

Alex-ID: agm002310366 · Space group: P-62m (#189)

Basic Information

Formula
Yb6Bi2Ru
Alex-ID
agm002310366
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
266.97
ų
Cell a
4.4361
Å
Cell b
8.3361
Å
Cell c
8.3361
Å
α angle
120.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Yb6Bi2Ru
Ru
1.00 · 11.1%
Yb
6.00 · 66.7%
Bi
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0430
eV/atom
Formation energy
-0.4998
eV/atom
Corrected total energy
-30.6915
eV
Raw total energy
-30.6915
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
6.9555
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1_spg189

Decomposition

Yb5Bi3 Yb3Ru YbRu2

Computed at

2018-10-04 07:53:43

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: agm002310366).

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 agm002310366
data_agm002310366
_cell_length_a     4.43614
_cell_length_b     8.33606
_cell_length_c     8.33606
_cell_angle_alpha  120.00002
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       266.96651
_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 0.50000 1.00000 1.00000 1.00000
  Yb1 Yb 0.50000 0.39212 0.39212 1.00000
  Yb2 Yb 0.50000 0.60789 1.00000 1.00000
  Yb3 Yb 0.50000 1.00000 0.60789 1.00000
  Yb4 Yb 0.00000 0.76644 0.76644 1.00000
  Yb5 Yb 0.00000 0.23356 0.00000 1.00000
  Yb6 Yb 0.00000 0.00000 0.23356 1.00000
  Bi1 Bi 0.00000 0.66667 0.33333 1.00000
  Bi2 Bi 0.00000 0.33333 0.66667 1.00000
Get direct link