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Dy12YSc6

Alexandria ALEX

Alex-ID: agm006100486 · Space group: R-3m (#166)

Basic Information

Formula
Dy12YSc6
Alex-ID
agm006100486
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
603.94
ų
Cell a
9.0352
Å
Cell b
9.0352
Å
Cell c
9.0352
Å
α angle
107.60
°
β angle
107.60
°
γ angle
107.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12YSc6
Dy
12.00 · 63.2%
Y
1.00 · 5.3%
Sc
6.00 · 31.6%

Energy & Stability

Energy above hull
0.4341
eV/atom
Formation energy
0.4335
eV/atom
Corrected total energy
-91.4612
eV
Raw total energy
-91.4612
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.7919
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_10_spg166

Decomposition

Dy5Y Dy Sc

Computed at

2023-08-26 13:09:57.943898

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: agm006100486).

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 agm006100486
data_agm006100486
_cell_length_a     9.03515
_cell_length_b     9.03515
_cell_length_c     9.03515
_cell_angle_alpha  107.59899
_cell_angle_beta   107.59901
_cell_angle_gamma  107.59900
_cell_volume       603.94177
_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 0.88797 0.11203 0.50000 1.00000
  Dy2 Dy 0.37402 0.15032 0.37402 1.00000
  Dy3 Dy 0.37402 0.37402 0.15032 1.00000
  Dy4 Dy 0.84968 0.62598 0.62598 1.00000
  Dy5 Dy 0.62598 0.62598 0.84968 1.00000
  Dy6 Dy 0.62598 0.84968 0.62598 1.00000
  Dy7 Dy 0.50000 0.88797 0.11203 1.00000
  Dy8 Dy 0.11203 0.50000 0.88797 1.00000
  Dy9 Dy 0.11203 0.88797 0.50000 1.00000
  Dy10 Dy 0.50000 0.11203 0.88797 1.00000
  Dy11 Dy 0.88797 0.50000 0.11203 1.00000
  Dy12 Dy 0.15032 0.37402 0.37402 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sc1 Sc 0.68860 0.27340 0.68860 1.00000
  Sc2 Sc 0.68860 0.68860 0.27340 1.00000
  Sc3 Sc 0.27340 0.68860 0.68860 1.00000
  Sc4 Sc 0.31140 0.31140 0.72660 1.00000
  Sc5 Sc 0.31140 0.72660 0.31140 1.00000
  Sc6 Sc 0.72660 0.31140 0.31140 1.00000
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