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Y2TaRu3

Alexandria ALEX

Alex-ID: agm015437403 · Space group: Cmmm (#65)

Basic Information

Formula
Y2TaRu3
Alex-ID
agm015437403
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
221.54
ų
Cell a
7.4133
Å
Cell b
7.4133
Å
Cell c
6.7261
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Y2TaRu3
Y
4.00 · 33.3%
Ta
2.00 · 16.7%
Ru
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0037
eV/atom
Formation energy
-0.3859
eV/atom
Corrected total energy
-109.8432
eV
Raw total energy
-109.8432
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0574
eV
DOS at Fermi level
3.5966
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_229_spg2

Decomposition

YTaRu2 Y2Ru YRu2

Computed at

2025-04-15 10:46:44

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: agm015437403).

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 agm015437403
data_agm015437403
_cell_length_a     7.41327
_cell_length_b     7.41327
_cell_length_c     6.72614
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.17882
_cell_volume       221.53594
_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 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.50000 0.50000 0.50000 1.00000
  Y3 Y 0.83415 0.16585 0.50000 1.00000
  Y4 Y 0.16585 0.83415 0.50000 1.00000
  Ta1 Ta 0.83162 0.16838 0.00000 1.00000
  Ta2 Ta 0.16838 0.83162 0.00000 1.00000
  Ru1 Ru 0.32624 0.67376 0.77570 1.00000
  Ru2 Ru 0.00000 0.00000 0.23113 1.00000
  Ru3 Ru 0.67376 0.32624 0.22430 1.00000
  Ru4 Ru 0.32624 0.67376 0.22430 1.00000
  Ru5 Ru 0.67376 0.32624 0.77570 1.00000
  Ru6 Ru 0.00000 0.00000 0.76887 1.00000
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