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Dy6Y12Zr

Alexandria ALEX

Alex-ID: agm006114556 · Space group: R-3 (#148)

Basic Information

Formula
Dy6Y12Zr
Alex-ID
agm006114556
Elements
3
Sites
19
Space group
R-3 (#148)
Crystal system
trigonal
Volume
595.86
ų
Cell a
9.3656
Å
Cell b
9.3656
Å
Cell c
9.3656
Å
α angle
110.93
°
β angle
110.93
°
γ angle
110.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Y12Zr
Dy
6.00 · 31.6%
Y
12.00 · 63.2%
Zr
1.00 · 5.3%

Energy & Stability

Energy above hull
0.0422
eV/atom
Formation energy
0.0384
eV/atom
Corrected total energy
-112.9968
eV
Raw total energy
-112.9968
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
27.4499
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C12_30_spg148

Decomposition

Dy5Y DyY5 Zr

Computed at

2023-08-30 02:57:20.023785

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: agm006114556).

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 agm006114556
data_agm006114556
_cell_length_a     9.36557
_cell_length_b     9.36557
_cell_length_c     9.36557
_cell_angle_alpha  110.92721
_cell_angle_beta   110.92719
_cell_angle_gamma  110.92719
_cell_volume       595.86469
_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 0.20811 0.31080 0.46457 1.00000
  Dy2 Dy 0.68920 0.53543 0.79189 1.00000
  Dy3 Dy 0.53543 0.79189 0.68920 1.00000
  Dy4 Dy 0.79189 0.68920 0.53543 1.00000
  Dy5 Dy 0.31080 0.46457 0.20811 1.00000
  Dy6 Dy 0.46457 0.20811 0.31080 1.00000
  Y1 Y 0.37318 0.05671 0.58331 1.00000
  Y2 Y 0.05671 0.58331 0.37318 1.00000
  Y3 Y 0.58331 0.37318 0.05671 1.00000
  Y4 Y 0.62682 0.94329 0.41669 1.00000
  Y5 Y 0.94329 0.41669 0.62682 1.00000
  Y6 Y 0.41669 0.62682 0.94329 1.00000
  Y7 Y 0.10200 0.15424 0.74096 1.00000
  Y8 Y 0.25904 0.89800 0.84576 1.00000
  Y9 Y 0.84576 0.25904 0.89800 1.00000
  Y10 Y 0.89800 0.84576 0.25904 1.00000
  Y11 Y 0.74096 0.10200 0.15424 1.00000
  Y12 Y 0.15424 0.74096 0.10200 1.00000
  Zr1 Zr 0.00000 0.00000 0.00000 1.00000
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