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Dy2Y7Ru3

Alexandria ALEX

Alex-ID: agm101366339 · Space group: P1 (#1)

Basic Information

Formula
Dy2Y7Ru3
Alex-ID
agm101366339
Elements
3
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
328.49
ų
Cell a
6.2545
Å
Cell b
5.4897
Å
Cell c
11.0455
Å
α angle
83.81
°
β angle
72.13
°
γ angle
65.54
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y7Ru3
Dy
2.00 · 16.7%
Y
7.00 · 58.3%
Ru
3.00 · 25.0%

Energy & Stability

Energy above hull
0.1142
eV/atom
Formation energy
-0.1966
eV/atom
Corrected total energy
-84.6357
eV
Raw total energy
-84.6356
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
12.5675
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_696_spg8

Decomposition

DyY2Ru Y3Ru

Computed at

2025-05-17 17:37:30

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: agm101366339).

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 agm101366339
data_agm101366339
_cell_length_a     6.25454
_cell_length_b     5.48974
_cell_length_c     11.04546
_cell_angle_alpha  83.81135
_cell_angle_beta   72.12985
_cell_angle_gamma  65.54479
_cell_volume       328.49322
_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 0.41675 0.87654 0.05424 1.00000
  Dy2 Dy 0.03758 0.58539 0.95959 1.00000
  Y1 Y 0.73837 0.33088 0.52737 1.00000
  Y2 Y 0.71881 0.17782 0.21257 1.00000
  Y3 Y 0.08545 0.50203 0.25677 1.00000
  Y4 Y 0.34824 0.83376 0.38854 1.00000
  Y5 Y 0.66041 0.29321 0.86328 1.00000
  Y6 Y 0.36648 0.98812 0.70323 1.00000
  Y7 Y 0.00026 0.66362 0.65994 1.00000
  Ru1 Ru 0.04248 0.08345 0.95806 1.00000
  Ru2 Ru 0.77889 0.83292 0.46465 1.00000
  Ru3 Ru 0.30627 0.33226 0.45176 1.00000
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