Navigation

HEAS Data Platform · Materials Science Database

Dy2Cd3Cu

Alexandria ALEX

Alex-ID: agm013552889 · Space group: Fmmm (#69)

Basic Information

Formula
Dy2Cd3Cu
Alex-ID
agm013552889
Elements
3
Sites
12
Space group
Fmmm (#69)
Crystal system
orthorhombic
Volume
275.30
ų
Cell a
9.7185
Å
Cell b
9.0834
Å
Cell c
5.8962
Å
α angle
77.70
°
β angle
65.95
°
γ angle
36.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cd3Cu
Dy
4.00 · 33.3%
Cd
6.00 · 50.0%
Cu
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0593
eV/atom
Formation energy
-0.2370
eV/atom
Corrected total energy
-35.1204
eV
Raw total energy
-35.1204
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0208
eV
DOS at Fermi level
7.5665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_452_spg2

Decomposition

DyCd2 DyCdCu

Computed at

2025-04-13 20:18:36

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: agm013552889).

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 agm013552889
data_agm013552889
_cell_length_a     9.71854
_cell_length_b     9.08343
_cell_length_c     5.89623
_cell_angle_alpha  77.69708
_cell_angle_beta   65.94937
_cell_angle_gamma  36.35356
_cell_volume       275.30427
_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 0.25000 0.25000 0.25000 1.00000
  Dy2 Dy 0.25213 0.74787 0.74787 1.00000
  Dy3 Dy 0.75000 0.75000 0.75000 1.00000
  Dy4 Dy 0.74787 0.25213 0.25213 1.00000
  Cd1 Cd 0.82824 0.34292 0.65708 1.00000
  Cd2 Cd 0.65708 0.17176 0.82824 1.00000
  Cd3 Cd 0.17176 0.65708 0.34292 1.00000
  Cd4 Cd 0.34292 0.82824 0.17176 1.00000
  Cd5 Cd 0.17162 0.17162 0.82838 1.00000
  Cd6 Cd 0.82838 0.82838 0.17162 1.00000
  Cu1 Cu 0.66721 0.66721 0.33279 1.00000
  Cu2 Cu 0.33279 0.33279 0.66721 1.00000
Get direct link