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DyY5Cd6

Alexandria ALEX

Alex-ID: agm006077458 · Space group: Cmmm (#65)

Basic Information

Formula
DyY5Cd6
Alex-ID
agm006077458
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
316.26
ų
Cell a
5.2933
Å
Cell b
7.5084
Å
Cell c
8.3797
Å
α angle
90.00
°
β angle
71.73
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
DyY5Cd6
Y
5.00 · 41.7%
Cd
6.00 · 50.0%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0010
eV/atom
Formation energy
-0.3455
eV/atom
Corrected total energy
-46.6064
eV
Raw total energy
-46.6064
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
12.6212
Total magnetisation
0.0025
μB

Additional Information

Prototype ID

AB5C6_47_spg65

Decomposition

DyYCd2 YCd

Computed at

2023-09-11 11:17:06.513615

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: agm006077458).

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 agm006077458
data_agm006077458
_cell_length_a     5.29325
_cell_length_b     7.50838
_cell_length_c     8.37973
_cell_angle_alpha  89.99935
_cell_angle_beta   71.73428
_cell_angle_gamma  89.99801
_cell_volume       316.26091
_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
  Y1 Y 0.66668 0.50000 0.66684 1.00000
  Y2 Y 0.33319 1.00000 0.33333 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.66681 0.00000 0.66667 1.00000
  Y5 Y 0.33332 0.50000 0.33316 1.00000
  Cd1 Cd 0.83339 0.75017 0.33295 1.00000
  Cd2 Cd 0.83331 0.24983 0.33295 1.00000
  Cd3 Cd 0.50007 0.24929 0.00000 1.00000
  Cd4 Cd 0.49993 0.75071 1.00000 1.00000
  Cd5 Cd 0.16669 0.75017 0.66705 1.00000
  Cd6 Cd 0.16661 0.24983 0.66705 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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