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Dy2Y5Sc2

Alexandria ALEX

Alex-ID: agm010039950 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Y5Sc2
Alex-ID
agm010039950
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
272.81
ų
Cell a
9.3240
Å
Cell b
9.3240
Å
Cell c
9.3498
Å
α angle
64.77
°
β angle
64.77
°
γ angle
21.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Y5Sc2
Dy
2.00 · 22.2%
Y
5.00 · 55.6%
Sc
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0240
eV/atom
Formation energy
0.0208
eV/atom
Corrected total energy
-53.9985
eV
Raw total energy
-53.9985
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.7764
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_207_spg12

Decomposition

Dy5Y DyY5 Sc

Computed at

2024-06-01 13:49:41.645487

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: agm010039950).

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 agm010039950
data_agm010039950
_cell_length_a     9.32398
_cell_length_b     9.32398
_cell_length_c     9.34981
_cell_angle_alpha  64.76901
_cell_angle_beta   64.76901
_cell_angle_gamma  21.87439
_cell_volume       272.81190
_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 0.47822 0.47822 0.83355 1.00000
  Dy2 Dy 0.52178 0.52178 0.16645 1.00000
  Y1 Y 0.66749 0.66749 0.48937 1.00000
  Y2 Y 0.33251 0.33251 0.51063 1.00000
  Y3 Y 0.85065 0.85065 0.16409 1.00000
  Y4 Y 0.14935 0.14935 0.83591 1.00000
  Y5 Y 0.00000 0.00000 0.50000 1.00000
  Sc1 Sc 0.81197 0.81197 0.84392 1.00000
  Sc2 Sc 0.18803 0.18803 0.15608 1.00000
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