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Dy2TiRu3

Alexandria ALEX

Alex-ID: agm031662835 · Space group: R-3m (#166)

Basic Information

Formula
Dy2TiRu3
Alex-ID
agm031662835
Elements
3
Sites
6
Space group
R-3m (#166)
Crystal system
trigonal
Volume
110.21
ų
Cell a
5.1496
Å
Cell b
5.1496
Å
Cell c
5.1496
Å
α angle
66.57
°
β angle
66.57
°
γ angle
66.57
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2TiRu3
Dy
2.00 · 33.3%
Ti
1.00 · 16.7%
Ru
3.00 · 50.0%

Energy & Stability

Energy above hull
0.0925
eV/atom
Formation energy
-0.3967
eV/atom
Corrected total energy
-47.3103
eV
Raw total energy
-47.3103
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
8.5537
Total magnetisation
0.0034
μB

Additional Information

Prototype ID

AB2C3_763_spg166

Decomposition

Dy4Ru3 TiRu DyRu2

Computed at

2025-04-14 14:05:40

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: agm031662835).

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 agm031662835
data_agm031662835
_cell_length_a     5.14964
_cell_length_b     5.14964
_cell_length_c     5.14964
_cell_angle_alpha  66.56510
_cell_angle_beta   66.56510
_cell_angle_gamma  66.56510
_cell_volume       110.20988
_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
  Dy1 Dy 0.37104 0.37104 0.37104 1.00000
  Dy2 Dy 0.62896 0.62896 0.62896 1.00000
  Ti1 Ti 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.00000 0.00000 1.00000
  Ru2 Ru 0.00000 0.00000 0.50000 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
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