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Y2ScRu3

Alexandria ALEX

Alex-ID: agm005707929 · Space group: Cmmm (#65)

Basic Information

Formula
Y2ScRu3
Alex-ID
agm005707929
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
225.03
ų
Cell a
4.7202
Å
Cell b
7.4705
Å
Cell c
6.7261
Å
α angle
90.00
°
β angle
89.99
°
γ angle
71.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2ScRu3
Y
4.00 · 33.3%
Sc
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0581
eV/atom
Formation energy
-0.3394
eV/atom
Corrected total energy
-98.2431
eV
Raw total energy
-98.2431
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
14.4653
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_906_spg65

Decomposition

Y2Ru ScRu YRu2

Computed at

2023-08-29 21:52:28.928283

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: agm005707929).

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 agm005707929
data_agm005707929
_cell_length_a     4.72016
_cell_length_b     7.47047
_cell_length_c     6.72613
_cell_angle_alpha  89.99691
_cell_angle_beta   89.99020
_cell_angle_gamma  71.58355
_cell_volume       225.02879
_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 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.00000 0.50000 1.00000
  Y3 Y 0.33326 0.33347 0.50000 1.00000
  Y4 Y 0.66674 0.66653 0.50000 1.00000
  Sc1 Sc 0.33068 0.33864 1.00000 1.00000
  Sc2 Sc 0.66932 0.66136 0.00000 1.00000
  Ru1 Ru 0.82962 0.34072 0.76303 1.00000
  Ru2 Ru 0.49952 1.00000 0.24189 1.00000
  Ru3 Ru 0.17038 0.65928 0.23697 1.00000
  Ru4 Ru 0.82966 0.34072 0.23697 1.00000
  Ru5 Ru 0.17034 0.65928 0.76303 1.00000
  Ru6 Ru 0.50048 0.00000 0.75811 1.00000
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