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Y2AlB2Ru3Rh2

Alexandria ALEX

Alex-ID: agm010760463 · Space group: Pbam (#55)

Basic Information

Formula
Y2AlB2Ru3Rh2
Alex-ID
agm010760463
Elements
5
Sites
20
Space group
Pbam (#55)
Crystal system
orthorhombic
Volume
286.74
ų
Cell a
3.1045
Å
Cell b
9.6235
Å
Cell c
9.5974
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2AlB2Ru3Rh2
Y
4.00 · 20.0%
Al
2.00 · 10.0%
B
4.00 · 20.0%
Ru
6.00 · 30.0%
Rh
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0090
eV/atom
Formation energy
-0.6610
eV/atom
Corrected total energy
-158.3342
eV
Raw total energy
-158.3342
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0082
eV
DOS at Fermi level
8.9656
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2E3_0_spg55

Decomposition

YB2Ru3 Al4RuRh3 Y2AlB2RuRh4 YRh

Computed at

2024-07-20 05:45:47.878384

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: agm010760463).

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 agm010760463
data_agm010760463
_cell_length_a     3.10454
_cell_length_b     9.62348
_cell_length_c     9.59743
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       286.73777
_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 0.00000 0.82426 0.82382 1.00000
  Y2 Y 0.00000 0.17574 0.17618 1.00000
  Y3 Y 0.00000 0.32426 0.67618 1.00000
  Y4 Y 0.00000 0.67574 0.32382 1.00000
  Al1 Al 0.00000 0.00000 0.50000 1.00000
  Al2 Al 0.00000 0.50000 0.00000 1.00000
  B1 B 0.00000 0.37288 0.38517 1.00000
  B2 B 0.00000 0.62712 0.61483 1.00000
  B3 B 0.00000 0.87288 0.11483 1.00000
  B4 B 0.00000 0.12712 0.88517 1.00000
  Ru1 Ru 0.50000 0.21689 0.43177 1.00000
  Ru2 Ru 0.50000 0.78311 0.56823 1.00000
  Ru3 Ru 0.50000 0.28311 0.93177 1.00000
  Ru4 Ru 0.50000 0.71689 0.06823 1.00000
  Ru5 Ru 0.50000 0.00000 0.00000 1.00000
  Ru6 Ru 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.50000 0.93033 0.28225 1.00000
  Rh2 Rh 0.50000 0.06967 0.71775 1.00000
  Rh3 Rh 0.50000 0.43033 0.21775 1.00000
  Rh4 Rh 0.50000 0.56967 0.78225 1.00000
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