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Y2B2Ru

Alexandria ALEX

Alex-ID: agm003390692 · Space group: C2/m (#12)

Basic Information

Formula
Y2B2Ru
Alex-ID
agm003390692
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
167.48
ų
Cell a
3.6975
Å
Cell b
5.9013
Å
Cell c
8.3467
Å
α angle
92.30
°
β angle
77.20
°
γ angle
71.74
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2B2Ru
Y
4.00 · 40.0%
B
4.00 · 40.0%
Ru
2.00 · 20.0%

Energy & Stability

Energy above hull
0.1729
eV/atom
Formation energy
-0.3635
eV/atom
Corrected total energy
-74.7487
eV
Raw total energy
-74.7487
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0312
eV
DOS at Fermi level
6.3567
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_1402_spg12

Decomposition

Y2B6Ru YB2Ru Y5Ru2

Computed at

2022-02-09 19:20:50.501027

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: agm003390692).

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 agm003390692
data_agm003390692
_cell_length_a     3.69748
_cell_length_b     5.90127
_cell_length_c     8.34673
_cell_angle_alpha  92.29748
_cell_angle_beta   77.20328
_cell_angle_gamma  71.74310
_cell_volume       167.47797
_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
  Y1 Y 0.67295 0.33259 0.32151 1.00000
  Y2 Y 0.92310 0.25161 0.90218 1.00000
  Y3 Y 0.32705 0.66741 0.67849 1.00000
  Y4 Y 0.07690 0.74839 0.09782 1.00000
  B1 B 0.10250 0.22625 0.56875 1.00000
  B2 B 0.58928 0.92534 0.89611 1.00000
  B3 B 0.89750 0.77375 0.43125 1.00000
  B4 B 0.41072 0.07466 0.10389 1.00000
  Ru1 Ru 0.64535 0.07489 0.63441 1.00000
  Ru2 Ru 0.35465 0.92511 0.36559 1.00000
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