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Dy6InRu5

Alexandria ALEX

Alex-ID: agm006136372 · Space group: Cmmm (#65)

Basic Information

Formula
Dy6InRu5
Alex-ID
agm006136372
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
247.58
ų
Cell a
4.8670
Å
Cell b
6.9721
Å
Cell c
7.6923
Å
α angle
90.00
°
β angle
108.47
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6InRu5
Ru
5.00 · 41.7%
In
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0308
eV/atom
Formation energy
-0.3596
eV/atom
Corrected total energy
-81.0863
eV
Raw total energy
-81.0863
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.0734
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

Dy4Ru3 Dy3InRu2 DyRu2

Computed at

2023-09-04 17:45:39.908241

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: agm006136372).

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 agm006136372
data_agm006136372
_cell_length_a     4.86699
_cell_length_b     6.97208
_cell_length_c     7.69228
_cell_angle_alpha  89.99996
_cell_angle_beta   108.47152
_cell_angle_gamma  90.00001
_cell_volume       247.57500
_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
  Ru1 Ru 0.66652 0.50000 0.33337 1.00000
  Ru2 Ru 0.33832 1.00000 0.67563 1.00000
  Ru3 Ru 0.00000 0.50000 0.00000 1.00000
  Ru4 Ru 0.66168 0.00000 0.32437 1.00000
  Ru5 Ru 0.33348 0.50000 0.66663 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.82678 0.74427 0.65341 1.00000
  Dy2 Dy 0.82677 0.25572 0.65340 1.00000
  Dy3 Dy 0.50000 0.26838 1.00000 1.00000
  Dy4 Dy 0.50000 0.73162 0.00000 1.00000
  Dy5 Dy 0.17323 0.74428 0.34660 1.00000
  Dy6 Dy 0.17322 0.25573 0.34659 1.00000
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