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Dy(GaRu)2

Alexandria ALEX

Alex-ID: agm005827273 · Space group: C2/m (#12)

Basic Information

Formula
Dy(GaRu)2
Alex-ID
agm005827273
Elements
3
Sites
5
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
90.15
ų
Cell a
4.1250
Å
Cell b
4.1250
Å
Cell c
6.1840
Å
α angle
68.76
°
β angle
68.76
°
γ angle
90.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(GaRu)2
Dy
1.00 · 20.0%
Ga
2.00 · 40.0%
Ru
2.00 · 40.0%

Energy & Stability

Energy above hull
0.1147
eV/atom
Formation energy
-0.3979
eV/atom
Corrected total energy
-31.2037
eV
Raw total energy
-31.2037
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6211
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_2489_spg2

Decomposition

Dy2Ga4Ru3 Ru

Computed at

2023-08-03 17:14:24.528581

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: agm005827273).

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 agm005827273
data_agm005827273
_cell_length_a     4.12497
_cell_length_b     4.12497
_cell_length_c     6.18395
_cell_angle_alpha  68.75791
_cell_angle_beta   68.75791
_cell_angle_gamma  90.72930
_cell_volume       90.14541
_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
  Ga1 Ga 0.64303 0.64303 0.76451 1.00000
  Ga2 Ga 0.35697 0.35697 0.23549 1.00000
  Ru1 Ru 0.28370 0.71630 0.50000 1.00000
  Ru2 Ru 0.71630 0.28370 0.50000 1.00000
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