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DyY5Ho12

Alexandria ALEX

Alex-ID: agm062469779 · Space group: C2/m (#12)

Basic Information

Formula
DyY5Ho12
Alex-ID
agm062469779
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
565.86
ų
Cell a
6.1889
Å
Cell b
6.1889
Å
Cell c
17.1809
Å
α angle
86.55
°
β angle
93.45
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY5Ho12
Dy
1.00 · 5.6%
Y
5.00 · 27.8%
Ho
12.00 · 66.7%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
0.0015
eV/atom
Corrected total energy
-91.8336
eV
Raw total energy
-91.8336
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
23.5466
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

AB5C12_34_spg2

Decomposition

YHo8 Y5Ho DyHo8

Computed at

2025-01-17 05:07:09

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: agm062469779).

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 agm062469779
data_agm062469779
_cell_length_a     6.18887
_cell_length_b     6.18887
_cell_length_c     17.18087
_cell_angle_alpha  86.54944
_cell_angle_beta   93.45056
_cell_angle_gamma  60.01829
_cell_volume       565.86182
_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 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.16668 0.16668 0.50000 1.00000
  Y3 Y 0.83332 0.83332 0.50000 1.00000
  Y4 Y 0.66669 0.66669 0.00000 1.00000
  Y5 Y 0.33331 0.33331 0.00000 1.00000
  Ho1 Ho 0.11115 0.88885 0.33216 1.00000
  Ho2 Ho 0.88885 0.11115 0.66784 1.00000
  Ho3 Ho 0.38845 0.61155 0.16735 1.00000
  Ho4 Ho 0.61155 0.38845 0.83265 1.00000
  Ho5 Ho 0.05599 0.27651 0.16738 1.00000
  Ho6 Ho 0.27651 0.05599 0.83262 1.00000
  Ho7 Ho 0.72349 0.94401 0.16738 1.00000
  Ho8 Ho 0.94401 0.72349 0.83262 1.00000
  Ho9 Ho 0.22224 0.44449 0.66793 1.00000
  Ho10 Ho 0.55551 0.77776 0.66793 1.00000
  Ho11 Ho 0.44449 0.22224 0.33207 1.00000
  Ho12 Ho 0.77776 0.55551 0.33207 1.00000
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