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Dy3AlCd2

Alexandria ALEX

Alex-ID: agm012676124 · Space group: Cmmm (#65)

Basic Information

Formula
Dy3AlCd2
Alex-ID
agm012676124
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
303.43
ų
Cell a
8.2698
Å
Cell b
8.2698
Å
Cell c
7.3929
Å
α angle
90.00
°
β angle
90.00
°
γ angle
143.12
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3AlCd2
Dy
6.00 · 50.0%
Al
2.00 · 16.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.0029
eV/atom
Formation energy
-0.3436
eV/atom
Corrected total energy
-42.9306
eV
Raw total energy
-42.9306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
10.4492
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_936_spg15

Decomposition

DyAl DyCd

Computed at

2025-02-06 20:38:36

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: agm012676124).

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 agm012676124
data_agm012676124
_cell_length_a     8.26984
_cell_length_b     8.26984
_cell_length_c     7.39291
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  143.12025
_cell_volume       303.43102
_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 0.33035 0.66965 0.75942 1.00000
  Dy2 Dy 0.00000 0.00000 0.24384 1.00000
  Dy3 Dy 0.66965 0.33035 0.24058 1.00000
  Dy4 Dy 0.33035 0.66965 0.24058 1.00000
  Dy5 Dy 0.66965 0.33035 0.75942 1.00000
  Dy6 Dy 0.00000 0.00000 0.75616 1.00000
  Al1 Al 0.83601 0.16399 0.00000 1.00000
  Al2 Al 0.16399 0.83601 0.00000 1.00000
  Cd1 Cd 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.83393 0.16607 0.50000 1.00000
  Cd4 Cd 0.16607 0.83393 0.50000 1.00000
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