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Dy7MgRu4

Alexandria ALEX

Alex-ID: agm003665026 · Space group: C2/m (#12)

Basic Information

Formula
Dy7MgRu4
Alex-ID
agm003665026
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
286.95
ų
Cell a
5.4190
Å
Cell b
8.3374
Å
Cell c
7.2975
Å
α angle
76.27
°
β angle
68.20
°
γ angle
71.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy7MgRu4
Dy
7.00 · 58.3%
Mg
1.00 · 8.3%
Ru
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2712
eV/atom
Formation energy
-0.0753
eV/atom
Corrected total energy
-71.8274
eV
Raw total energy
-71.8274
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7862
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_87_spg12

Decomposition

Dy2Ru Dy3MgRu2

Computed at

2022-04-20 11:21:12.943543

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: agm003665026).

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 agm003665026
data_agm003665026
_cell_length_a     5.41903
_cell_length_b     8.33739
_cell_length_c     7.29754
_cell_angle_alpha  76.26800
_cell_angle_beta   68.20473
_cell_angle_gamma  71.03542
_cell_volume       286.95200
_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 0.78567 0.87689 0.55177 1.00000
  Dy2 Dy 0.21433 0.12311 0.44823 1.00000
  Dy3 Dy 0.07717 0.62525 0.22041 1.00000
  Dy4 Dy 0.92283 0.37475 0.77959 1.00000
  Dy5 Dy 0.32245 0.62985 0.72525 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.67755 0.37015 0.27475 1.00000
  Mg1 Mg 0.00000 0.00000 0.00000 1.00000
  Ru1 Ru 0.56473 0.22054 0.65000 1.00000
  Ru2 Ru 0.43527 0.77946 0.35000 1.00000
  Ru3 Ru 0.69691 0.65585 0.95033 1.00000
  Ru4 Ru 0.30309 0.34415 0.04967 1.00000
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