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Dy6AgRu

Alexandria ALEX

Alex-ID: agm003775475 · Space group: C2/m (#12)

Basic Information

Formula
Dy6AgRu
Alex-ID
agm003775475
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
241.37
ų
Cell a
6.6887
Å
Cell b
6.9273
Å
Cell c
6.5371
Å
α angle
58.00
°
β angle
79.55
°
γ angle
69.99
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6AgRu
Dy
6.00 · 75.0%
Ag
1.00 · 12.5%
Ru
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2011
eV/atom
Formation energy
-0.0404
eV/atom
Corrected total energy
-40.0725
eV
Raw total energy
-40.0725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.4026
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_230_spg12

Decomposition

Dy3Ru DyAg Dy

Computed at

2022-04-20 06:12:41.612480

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: agm003775475).

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 agm003775475
data_agm003775475
_cell_length_a     6.68870
_cell_length_b     6.92734
_cell_length_c     6.53706
_cell_angle_alpha  58.00461
_cell_angle_beta   79.55412
_cell_angle_gamma  69.98998
_cell_volume       241.37445
_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 0.74037 0.46209 0.63359 1.00000
  Dy2 Dy 0.74037 0.09568 0.36641 1.00000
  Dy3 Dy 0.25963 0.90432 0.63359 1.00000
  Dy4 Dy 0.25963 0.53791 0.36641 1.00000
  Dy5 Dy 0.73495 0.74175 0.00000 1.00000
  Dy6 Dy 0.26505 0.25825 1.00000 1.00000
  Ag1 Ag 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.50000 0.50000 0.00000 1.00000
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