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Dy4Zn3Cu

Alexandria ALEX

Alex-ID: agm016867534 · Space group: I4/mmm (#139)

Basic Information

Formula
Dy4Zn3Cu
Alex-ID
agm016867534
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
178.02
ų
Cell a
7.9203
Å
Cell b
7.9203
Å
Cell c
7.9203
Å
α angle
143.10
°
β angle
143.10
°
γ angle
53.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Zn3Cu
Dy
4.00 · 50.0%
Zn
3.00 · 37.5%
Cu
1.00 · 12.5%

Energy & Stability

Energy above hull
0.0101
eV/atom
Formation energy
-0.2994
eV/atom
Corrected total energy
-28.8045
eV
Raw total energy
-28.8045
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.3466
Total magnetisation
0.0005
μB

Additional Information

Prototype ID

AB3C4_1590_spg1

Decomposition

DyZn DyCu

Computed at

2025-03-02 09:33:37

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: agm016867534).

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 agm016867534
data_agm016867534
_cell_length_a     7.92031
_cell_length_b     7.92031
_cell_length_c     7.92031
_cell_angle_alpha  143.09751
_cell_angle_beta   143.09751
_cell_angle_gamma  53.17899
_cell_volume       178.02432
_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 0.87626 0.37626 0.50000 1.00000
  Dy2 Dy 0.12374 0.62374 0.50000 1.00000
  Dy3 Dy 0.62374 0.12374 0.50000 1.00000
  Dy4 Dy 0.37626 0.87626 0.50000 1.00000
  Zn1 Zn 0.00000 0.00000 0.00000 1.00000
  Zn2 Zn 0.75113 0.75113 0.00000 1.00000
  Zn3 Zn 0.24887 0.24887 0.00000 1.00000
  Cu1 Cu 0.50000 0.50000 0.00000 1.00000
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