Dy(Zn5Cu)2

Alexandria ALEX

Alex-ID: agm017656535 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula

Dy(Zn5Cu)2

Alex-ID

agm017656535

Elements

Sites

Space group

Cmcm (#63)

Crystal system

orthorhombic

Volume

397.41

Å³

Cell a

6.7736

Cell b

6.7736

Cell c

8.7598

α angle

90.00

β angle

90.00

γ angle

98.59

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Dy(Zn5Cu)2

2.00 · 7.7%

20.00 · 76.9%

4.00 · 15.4%

Energy & Stability

Energy above hull

0.0077

eV/atom

Formation energy

-0.1895

eV/atom

Corrected total energy

-56.3379

Raw total energy

-56.3379

Electronic Structure

Indirect band gap

0.0000

Direct band gap

0.0031

DOS at Fermi level

7.8590

Total magnetisation

0.0000

μB

Additional Information

Prototype ID

AB2C10_2_spg63

Decomposition

Zn3Cu Dy2Zn17 DyZn9Cu2

Computed at

2024-11-07 06:44:04.506794

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: agm017656535).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm017656535
data_agm017656535
_cell_length_a     6.77364
_cell_length_b     6.77364
_cell_length_c     8.75975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  98.59261
_cell_volume       397.40529
_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 0.37441 0.62559 0.25000 1.00000
  Dy2 Dy 0.62559 0.37441 0.75000 1.00000
  Zn1 Zn 0.89591 0.63804 0.25000 1.00000
  Zn2 Zn 0.10409 0.36196 0.75000 1.00000
  Zn3 Zn 0.36196 0.10409 0.25000 1.00000
  Zn4 Zn 0.63804 0.89591 0.75000 1.00000
  Zn5 Zn 0.02676 0.27277 0.25000 1.00000
  Zn6 Zn 0.97324 0.72723 0.75000 1.00000
  Zn7 Zn 0.72723 0.97324 0.25000 1.00000
  Zn8 Zn 0.27277 0.02676 0.75000 1.00000
  Zn9 Zn 0.34382 0.65618 0.89901 1.00000
  Zn10 Zn 0.65618 0.34382 0.39901 1.00000
  Zn11 Zn 0.34382 0.65618 0.60099 1.00000
  Zn12 Zn 0.65618 0.34382 0.10099 1.00000
  Zn13 Zn 0.11958 0.88042 0.44703 1.00000
  Zn14 Zn 0.88042 0.11958 0.94703 1.00000
  Zn15 Zn 0.11958 0.88042 0.05297 1.00000
  Zn16 Zn 0.88042 0.11958 0.55297 1.00000
  Zn17 Zn 0.27707 0.27707 0.50000 1.00000
  Zn18 Zn 0.72293 0.72293 0.00000 1.00000
  Zn19 Zn 0.72293 0.72293 0.50000 1.00000
  Zn20 Zn 0.27707 0.27707 0.00000 1.00000
  Cu1 Cu 0.00000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Cu3 Cu 0.50000 0.00000 0.00000 1.00000
  Cu4 Cu 0.50000 0.00000 0.50000 1.00000

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