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Dy3Al2Ru7

Alexandria ALEX

Alex-ID: agm024340916 · Space group: R-3m (#166)

Basic Information

Formula
Dy3Al2Ru7
Alex-ID
agm024340916
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
208.84
ų
Cell a
5.3913
Å
Cell b
5.3913
Å
Cell c
8.8662
Å
α angle
72.40
°
β angle
107.60
°
γ angle
120.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3Al2Ru7
Dy
3.00 · 25.0%
Al
2.00 · 16.7%
Ru
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0483
eV/atom
Formation energy
-0.3939
eV/atom
Corrected total energy
-90.9600
eV
Raw total energy
-90.9600
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.0990
Total magnetisation
-0.0014
μB

Additional Information

Prototype ID

A2B3C7_54_spg12

Decomposition

Dy2AlRu2 AlRu DyRu2

Computed at

2025-05-15 09:27:25

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: agm024340916).

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 agm024340916
data_agm024340916
_cell_length_a     5.39127
_cell_length_b     5.39127
_cell_length_c     8.86616
_cell_angle_alpha  72.40046
_cell_angle_beta   107.59954
_cell_angle_gamma  120.15017
_cell_volume       208.83701
_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 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.85932 0.14068 0.57938 1.00000
  Dy3 Dy 0.14068 0.85932 0.42062 1.00000
  Al1 Al 0.66435 0.33565 0.99432 1.00000
  Al2 Al 0.33565 0.66435 0.00568 1.00000
  Ru1 Ru 0.50000 0.50000 0.50000 1.00000
  Ru2 Ru 0.41325 0.07574 0.75305 1.00000
  Ru3 Ru 0.92426 0.58675 0.75305 1.00000
  Ru4 Ru 0.41486 0.58514 0.75295 1.00000
  Ru5 Ru 0.58675 0.92426 0.24695 1.00000
  Ru6 Ru 0.58514 0.41486 0.24705 1.00000
  Ru7 Ru 0.07574 0.41325 0.24695 1.00000
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