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Dy(YSc6)2

Alexandria ALEX

Alex-ID: agm005770183 · Space group: P4/nbm (#125)

Alexandria Database API

Basic Information

Formula
Dy(YSc6)2
Alex-ID
agm005770183
Elements
3
Sites
30
Space group
P4/nbm (#125)
Crystal system
tetragonal
Volume
836.08
ų
Cell a
5.9827
Å
Cell b
5.9827
Å
Cell c
23.3593
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy(YSc6)2
Dy
2.00 · 6.7%
Y
4.00 · 13.3%
Sc
24.00 · 80.0%

Energy & Stability

Energy above hull
0.2948
eV/atom
Formation energy
0.2940
eV/atom
Corrected total energy
-178.1968
eV
Raw total energy
-178.1968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
49.0428
Total magnetisation
2.7013
μB

Additional Information

Prototype ID

AB2C12_70_spg125

Decomposition

Dy5Y DyY5 Sc

Computed at

2023-07-23 11:53:41.464773

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: agm005770183).

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 agm005770183
data_agm005770183
_cell_length_a     5.98266
_cell_length_b     5.98266
_cell_length_c     23.35929
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       836.08072
_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 0.50000 0.00000 0.00000 1.00000
  Dy2 Dy 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.50000 0.00000 0.28029 1.00000
  Y2 Y 0.00000 0.50000 0.28029 1.00000
  Y3 Y 0.00000 0.50000 0.71971 1.00000
  Y4 Y 0.50000 0.00000 0.71971 1.00000
  Sc1 Sc 0.50000 0.50000 0.78235 1.00000
  Sc2 Sc 0.00000 0.00000 0.78235 1.00000
  Sc3 Sc 0.68193 0.81807 0.87918 1.00000
  Sc4 Sc 0.18193 0.68193 0.87918 1.00000
  Sc5 Sc 0.00000 0.00000 0.34438 1.00000
  Sc6 Sc 0.31807 0.81807 0.12082 1.00000
  Sc7 Sc 0.83168 0.33168 0.55956 1.00000
  Sc8 Sc 0.50000 0.50000 0.34438 1.00000
  Sc9 Sc 0.31807 0.18193 0.87918 1.00000
  Sc10 Sc 0.81807 0.68193 0.12082 1.00000
  Sc11 Sc 0.33168 0.16832 0.55956 1.00000
  Sc12 Sc 0.66832 0.16832 0.44044 1.00000
  Sc13 Sc 0.00000 0.00000 0.65562 1.00000
  Sc14 Sc 0.16832 0.33168 0.44044 1.00000
  Sc15 Sc 0.18193 0.31807 0.12082 1.00000
  Sc16 Sc 0.83168 0.66832 0.44044 1.00000
  Sc17 Sc 0.66832 0.83168 0.55956 1.00000
  Sc18 Sc 0.00000 0.00000 0.21765 1.00000
  Sc19 Sc 0.16832 0.66832 0.55956 1.00000
  Sc20 Sc 0.50000 0.50000 0.65562 1.00000
  Sc21 Sc 0.81807 0.31807 0.87918 1.00000
  Sc22 Sc 0.50000 0.50000 0.21765 1.00000
  Sc23 Sc 0.33168 0.83168 0.44044 1.00000
  Sc24 Sc 0.68193 0.18193 0.12082 1.00000
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