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Dy3(ZnCu)2

Alexandria ALEX

Alex-ID: agm011344779 · Space group: C2/m (#12)

Basic Information

Formula
Dy3(ZnCu)2
Alex-ID
agm011344779
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
151.08
ų
Cell a
5.6287
Å
Cell b
5.6287
Å
Cell c
7.2998
Å
α angle
73.24
°
β angle
73.24
°
γ angle
43.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy3(ZnCu)2
Dy
3.00 · 42.9%
Zn
2.00 · 28.6%
Cu
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0520
eV/atom
Formation energy
-0.2451
eV/atom
Corrected total energy
-26.4032
eV
Raw total energy
-26.4032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.9290
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_1637_spg2

Decomposition

DyZn2 DyCu

Computed at

2024-05-09 14:15:15.548774

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: agm011344779).

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 agm011344779
data_agm011344779
_cell_length_a     5.62870
_cell_length_b     5.62870
_cell_length_c     7.29983
_cell_angle_alpha  73.23745
_cell_angle_beta   73.23745
_cell_angle_gamma  43.40761
_cell_volume       151.07806
_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 0.31771 0.31771 0.15354 1.00000
  Dy2 Dy 0.68229 0.68229 0.84646 1.00000
  Dy3 Dy 0.50000 0.50000 0.50000 1.00000
  Zn1 Zn 0.96760 0.96760 0.83765 1.00000
  Zn2 Zn 0.03240 0.03240 0.16235 1.00000
  Cu1 Cu 0.81127 0.81127 0.43464 1.00000
  Cu2 Cu 0.18873 0.18873 0.56536 1.00000
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