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Dy2Zn2Cu

Alexandria ALEX

Alex-ID: agm003403161 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Zn2Cu
Alex-ID
agm003403161
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.01
ų
Cell a
4.4300
Å
Cell b
5.4213
Å
Cell c
9.7496
Å
α angle
86.39
°
β angle
76.87
°
γ angle
65.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Zn2Cu
Dy
4.00 · 40.0%
Zn
4.00 · 40.0%
Cu
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0342
eV/atom
Formation energy
-0.2886
eV/atom
Corrected total energy
-34.7332
eV
Raw total energy
-34.7332
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0490
eV
DOS at Fermi level
8.1139
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C2_33_spg12

Decomposition

DyZn2 DyCu

Computed at

2022-02-10 07:49:09.742308

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: agm003403161).

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 agm003403161
data_agm003403161
_cell_length_a     4.43000
_cell_length_b     5.42133
_cell_length_c     9.74958
_cell_angle_alpha  86.38560
_cell_angle_beta   76.86835
_cell_angle_gamma  65.88486
_cell_volume       208.00992
_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 0.67890 0.30757 0.33463 1.00000
  Dy2 Dy 0.91446 0.28229 0.88878 1.00000
  Dy3 Dy 0.32110 0.69243 0.66537 1.00000
  Dy4 Dy 0.08554 0.71771 0.11122 1.00000
  Zn1 Zn 0.08225 0.27140 0.56410 1.00000
  Zn2 Zn 0.62489 0.86658 0.88363 1.00000
  Zn3 Zn 0.91775 0.72860 0.43590 1.00000
  Zn4 Zn 0.37511 0.13342 0.11637 1.00000
  Cu1 Cu 0.62167 0.10341 0.65324 1.00000
  Cu2 Cu 0.37833 0.89659 0.34676 1.00000
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