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DyScRu

Alexandria ALEX

Alex-ID: agm014549263 · Space group: P-62m (#189)

Basic Information

Formula
DyScRu
Alex-ID
agm014549263
Elements
3
Sites
9
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
193.60
ų
Cell a
7.3398
Å
Cell b
7.3398
Å
Cell c
4.1497
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyScRu
Dy
3.00 · 33.3%
Sc
3.00 · 33.3%
Ru
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0129
eV/atom
Formation energy
-0.4336
eV/atom
Corrected total energy
-64.5359
eV
Raw total energy
-64.5359
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3798
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_250_spg189

Decomposition

Dy3Ru Sc3Ru2

Computed at

2025-03-23 07:38:46

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: agm014549263).

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 agm014549263
data_agm014549263
_cell_length_a     7.33978
_cell_length_b     7.33978
_cell_length_c     4.14968
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       193.60243
_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 0.41459 0.41459 0.00000 1.00000
  Dy2 Dy 0.00000 0.58541 0.00000 1.00000
  Dy3 Dy 0.58541 0.00000 0.00000 1.00000
  Sc1 Sc 0.74895 0.74895 0.50000 1.00000
  Sc2 Sc 0.00000 0.25105 0.50000 1.00000
  Sc3 Sc 0.25105 0.00000 0.50000 1.00000
  Ru1 Ru 0.00000 0.00000 0.00000 1.00000
  Ru2 Ru 0.33333 0.66667 0.50000 1.00000
  Ru3 Ru 0.66667 0.33333 0.50000 1.00000
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