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Dy12Y6Th

Alexandria ALEX

Alex-ID: agm006114832 · Space group: R-3m (#166)

Basic Information

Formula
Dy12Y6Th
Alex-ID
agm006114832
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
629.93
ų
Cell a
8.7207
Å
Cell b
8.7207
Å
Cell c
8.7207
Å
α angle
99.85
°
β angle
99.85
°
γ angle
99.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy12Y6Th
Dy
12.00 · 63.2%
Y
6.00 · 31.6%
Th
1.00 · 5.3%

Energy & Stability

Energy above hull
0.2262
eV/atom
Formation energy
0.2222
eV/atom
Corrected total energy
-97.2235
eV
Raw total energy
-97.2235
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
36.7640
Total magnetisation
0.0011
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Y2Th Dy5Y DyY5

Computed at

2023-08-30 02:53:01.092340

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: agm006114832).

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 agm006114832
data_agm006114832
_cell_length_a     8.72068
_cell_length_b     8.72068
_cell_length_c     8.72068
_cell_angle_alpha  99.85104
_cell_angle_beta   99.85104
_cell_angle_gamma  99.85104
_cell_volume       629.93435
_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 0.75500 0.24500 0.50000 1.00000
  Dy2 Dy 0.34633 0.07510 0.34633 1.00000
  Dy3 Dy 0.34633 0.34633 0.07510 1.00000
  Dy4 Dy 0.92490 0.65367 0.65367 1.00000
  Dy5 Dy 0.65367 0.65367 0.92490 1.00000
  Dy6 Dy 0.65367 0.92490 0.65367 1.00000
  Dy7 Dy 0.50000 0.75500 0.24500 1.00000
  Dy8 Dy 0.24500 0.50000 0.75500 1.00000
  Dy9 Dy 0.24500 0.75500 0.50000 1.00000
  Dy10 Dy 0.50000 0.24500 0.75500 1.00000
  Dy11 Dy 0.75500 0.50000 0.24500 1.00000
  Dy12 Dy 0.07510 0.34633 0.34633 1.00000
  Y1 Y 0.89375 0.33509 0.89375 1.00000
  Y2 Y 0.89375 0.89375 0.33509 1.00000
  Y3 Y 0.33509 0.89375 0.89375 1.00000
  Y4 Y 0.10625 0.10625 0.66491 1.00000
  Y5 Y 0.10625 0.66491 0.10625 1.00000
  Y6 Y 0.66491 0.10625 0.10625 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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