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Dy2ZnCu6

Alexandria ALEX

Alex-ID: agm003506512 · Space group: P-3m1 (#164)

Basic Information

Formula
Dy2ZnCu6
Alex-ID
agm003506512
Elements
3
Sites
9
Space group
P-3m1 (#164)
Crystal system
trigonal
Volume
145.27
ų
Cell a
5.5988
Å
Cell b
5.4737
Å
Cell c
5.4737
Å
α angle
60.00
°
β angle
90.02
°
γ angle
90.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2ZnCu6
Dy
2.00 · 22.2%
Zn
1.00 · 11.1%
Cu
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0504
eV/atom
Formation energy
-0.1572
eV/atom
Corrected total energy
-36.8603
eV
Raw total energy
-36.8603
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0366
eV
DOS at Fermi level
4.2209
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1067_spg164

Decomposition

DyZn2Cu3 Dy2Cu7 DyCu2

Computed at

2022-04-21 14:28:36.408180

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: agm003506512).

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 agm003506512
data_agm003506512
_cell_length_a     5.59879
_cell_length_b     5.47369
_cell_length_c     5.47369
_cell_angle_alpha  59.99863
_cell_angle_beta   90.02241
_cell_angle_gamma  90.02242
_cell_volume       145.27106
_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 0.84567 0.66642 0.66642 1.00000
  Dy2 Dy 0.15433 0.33358 0.33358 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.33837 0.35876 0.82116 1.00000
  Cu2 Cu 0.33755 0.82050 0.82050 1.00000
  Cu3 Cu 0.33837 0.82116 0.35875 1.00000
  Cu4 Cu 0.66163 0.64124 0.17884 1.00000
  Cu5 Cu 0.66245 0.17950 0.17950 1.00000
  Cu6 Cu 0.66163 0.17884 0.64125 1.00000
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