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Dy6Cu2Pb

Alexandria ALEX

Alex-ID: agm005802234 · Space group: Immm (#71)

Basic Information

Formula
Dy6Cu2Pb
Alex-ID
agm005802234
Elements
3
Sites
18
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
482.01
ų
Cell a
8.5703
Å
Cell b
8.5703
Å
Cell c
8.5703
Å
α angle
105.31
°
β angle
109.53
°
γ angle
113.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy6Cu2Pb
Dy
12.00 · 66.7%
Cu
4.00 · 22.2%
Pb
2.00 · 11.1%

Energy & Stability

Energy above hull
0.0406
eV/atom
Formation energy
-0.2225
eV/atom
Corrected total energy
-83.3067
eV
Raw total energy
-83.3067
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0205
eV
DOS at Fermi level
14.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_798_spg71

Decomposition

Dy5Pb3 DyCu Dy

Computed at

2023-07-06 22:58:48.110900

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: agm005802234).

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 agm005802234
data_agm005802234
_cell_length_a     8.57035
_cell_length_b     8.57035
_cell_length_c     8.57035
_cell_angle_alpha  105.31231
_cell_angle_beta   109.53337
_cell_angle_gamma  113.67597
_cell_volume       482.00928
_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 0.52626 0.71255 0.81371 1.00000
  Dy2 Dy 0.47374 0.28745 0.18629 1.00000
  Dy3 Dy 0.10116 0.28745 0.81371 1.00000
  Dy4 Dy 0.89884 0.71255 0.18629 1.00000
  Dy5 Dy 0.79784 0.76564 0.56348 1.00000
  Dy6 Dy 0.20216 0.23436 0.43652 1.00000
  Dy7 Dy 0.20216 0.76564 0.96781 1.00000
  Dy8 Dy 0.79784 0.23436 0.03219 1.00000
  Dy9 Dy 0.69126 0.37056 0.67930 1.00000
  Dy10 Dy 0.30874 0.62944 0.32070 1.00000
  Dy11 Dy 0.30874 0.98804 0.67930 1.00000
  Dy12 Dy 0.69126 0.01196 0.32070 1.00000
  Cu1 Cu 0.50000 0.38153 0.88153 1.00000
  Cu2 Cu 0.50000 0.61847 0.11847 1.00000
  Cu3 Cu 0.64777 1.00000 0.64777 1.00000
  Cu4 Cu 0.35223 0.00000 0.35223 1.00000
  Pb1 Pb 0.00000 0.50000 0.50000 1.00000
  Pb2 Pb 0.00000 0.00000 0.00000 1.00000
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