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Dy5Y2CdNi2

Alexandria ALEX

Alex-ID: agm032258846 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Dy5Y2CdNi2
Alex-ID
agm032258846
Elements
4
Sites
20
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
525.61
ų
Cell a
12.0025
Å
Cell b
12.0025
Å
Cell c
3.6486
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5Y2CdNi2
Dy
10.00 · 50.0%
Y
4.00 · 20.0%
Cd
2.00 · 10.0%
Ni
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0135
eV/atom
Formation energy
-0.2641
eV/atom
Corrected total energy
-102.1544
eV
Raw total energy
-102.1544
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
25.3300
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D5_81_spg14

Decomposition

Dy4CdNi Dy3Ni Y4CdNi

Computed at

2024-12-08 18:56:20

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: agm032258846).

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 agm032258846
data_agm032258846
_cell_length_a     12.00248
_cell_length_b     12.00248
_cell_length_c     3.64858
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       525.61254
_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 0.93789 0.21361 0.50000 1.00000
  Dy2 Dy 0.06211 0.78639 0.50000 1.00000
  Dy3 Dy 0.21361 0.06211 0.50000 1.00000
  Dy4 Dy 0.56211 0.71361 0.50000 1.00000
  Dy5 Dy 0.78639 0.93789 0.50000 1.00000
  Dy6 Dy 0.43789 0.28639 0.50000 1.00000
  Dy7 Dy 0.28639 0.56211 0.50000 1.00000
  Dy8 Dy 0.71361 0.43789 0.50000 1.00000
  Dy9 Dy 0.00000 0.50000 0.50000 1.00000
  Dy10 Dy 0.50000 0.00000 0.50000 1.00000
  Y1 Y 0.81938 0.68062 0.00000 1.00000
  Y2 Y 0.18062 0.31938 0.00000 1.00000
  Y3 Y 0.68062 0.18062 0.00000 1.00000
  Y4 Y 0.31938 0.81938 0.00000 1.00000
  Cd1 Cd 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Ni1 Ni 0.37111 0.12889 0.00000 1.00000
  Ni2 Ni 0.62889 0.87111 0.00000 1.00000
  Ni3 Ni 0.12889 0.62889 0.00000 1.00000
  Ni4 Ni 0.87111 0.37111 0.00000 1.00000
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