Navigation

HEAS Data Platform · Materials Science Database

Dy5(ZnCu6)2

Alexandria ALEX

Alex-ID: agm005684624 · Space group: C2/m (#12)

Basic Information

Formula
Dy5(ZnCu6)2
Alex-ID
agm005684624
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
321.98
ų
Cell a
6.4972
Å
Cell b
6.7582
Å
Cell c
8.0795
Å
α angle
65.28
°
β angle
87.91
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy5(ZnCu6)2
Dy
5.00 · 26.3%
Zn
2.00 · 10.5%
Cu
12.00 · 63.2%

Energy & Stability

Energy above hull
0.1072
eV/atom
Formation energy
-0.1208
eV/atom
Corrected total energy
-77.7893
eV
Raw total energy
-77.7893
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1195
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C12_275_spg12

Decomposition

DyZn2Cu3 Dy2Cu7 DyCu2

Computed at

2023-06-23 05:17:57.180194

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: agm005684624).

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 agm005684624
data_agm005684624
_cell_length_a     6.49718
_cell_length_b     6.75818
_cell_length_c     8.07946
_cell_angle_alpha  65.27699
_cell_angle_beta   87.90917
_cell_angle_gamma  89.99999
_cell_volume       321.98460
_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 0.56161 0.75667 0.48665 1.00000
  Dy2 Dy 0.04459 0.69648 0.60705 1.00000
  Dy3 Dy 0.50000 0.00000 0.00000 1.00000
  Dy4 Dy 0.95541 0.30352 0.39295 1.00000
  Dy5 Dy 0.43839 0.24333 0.51335 1.00000
  Zn1 Zn 0.00000 0.71197 0.00000 1.00000
  Zn2 Zn 1.00000 0.28803 1.00000 1.00000
  Cu1 Cu 0.09259 0.10814 0.78373 1.00000
  Cu2 Cu 0.75661 0.32520 0.72476 1.00000
  Cu3 Cu 0.75661 0.95004 0.72476 1.00000
  Cu4 Cu 0.34961 0.40968 0.80035 1.00000
  Cu5 Cu 0.34961 0.78998 0.80035 1.00000
  Cu6 Cu 0.67372 0.55278 0.89444 1.00000
  Cu7 Cu 0.32628 0.44722 0.10556 1.00000
  Cu8 Cu 0.65039 0.59032 0.19965 1.00000
  Cu9 Cu 0.65039 0.21002 0.19965 1.00000
  Cu10 Cu 0.24339 0.67480 0.27524 1.00000
  Cu11 Cu 0.24339 0.04996 0.27524 1.00000
  Cu12 Cu 0.90741 0.89186 0.21627 1.00000
Get direct link