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Dy6Ag3Ru2Au

Alexandria ALEX

Alex-ID: agm034358215 · Space group: P2/m (#10)

Basic Information

Formula
Dy6Ag3Ru2Au
Alex-ID
agm034358215
Elements
4
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
270.31
ų
Cell a
8.1592
Å
Cell b
3.4307
Å
Cell c
10.2647
Å
α angle
90.00
°
β angle
109.81
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Ag3Ru2Au
Dy
6.00 · 50.0%
Ag
3.00 · 25.0%
Ru
2.00 · 16.7%
Au
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0159
eV/atom
Formation energy
-0.4591
eV/atom
Corrected total energy
-63.5145
eV
Raw total energy
-63.5145
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0165
eV
DOS at Fermi level
7.6433
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C3D6_352_spg12

Decomposition

Dy5Ag4Au Dy2AgRu DyAu

Computed at

2024-12-29 22:14:08

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: agm034358215).

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 agm034358215
data_agm034358215
_cell_length_a     8.15921
_cell_length_b     3.43067
_cell_length_c     10.26465
_cell_angle_alpha  90.00000
_cell_angle_beta   109.81315
_cell_angle_gamma  90.00000
_cell_volume       270.31461
_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 0.66509 0.00000 0.90128 1.00000
  Dy2 Dy 0.35027 0.00000 0.57559 1.00000
  Dy3 Dy 0.33491 0.00000 0.09872 1.00000
  Dy4 Dy 0.02662 0.00000 0.25404 1.00000
  Dy5 Dy 0.97338 0.00000 0.74596 1.00000
  Dy6 Dy 0.64973 0.00000 0.42441 1.00000
  Ag1 Ag 0.00000 0.50000 0.50000 1.00000
  Ag2 Ag 0.67798 0.50000 0.16963 1.00000
  Ag3 Ag 0.32202 0.50000 0.83037 1.00000
  Ru1 Ru 0.66316 0.50000 0.66561 1.00000
  Ru2 Ru 0.33684 0.50000 0.33439 1.00000
  Au1 Au 0.00000 0.50000 0.00000 1.00000
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