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Dy8Cu2Pd

Alexandria ALEX

Alex-ID: agm006017487 · Space group: Cm (#8)

Basic Information

Formula
Dy8Cu2Pd
Alex-ID
agm006017487
Elements
3
Sites
11
Space group
Cm (#8)
Crystal system
monoclinic
Volume
297.72
ų
Cell a
5.7797
Å
Cell b
7.7525
Å
Cell c
7.7525
Å
α angle
114.70
°
β angle
100.31
°
γ angle
100.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy8Cu2Pd
Dy
8.00 · 72.7%
Cu
2.00 · 18.2%
Pd
1.00 · 9.1%

Energy & Stability

Energy above hull
0.1585
eV/atom
Formation energy
-0.0981
eV/atom
Corrected total energy
-51.4212
eV
Raw total energy
-51.4212
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0232
eV
DOS at Fermi level
14.8671
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C8_281_spg12

Decomposition

Dy3Pd DyCu Dy

Computed at

2023-09-26 15:55:43

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: agm006017487).

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 agm006017487
data_agm006017487
_cell_length_a     5.77972
_cell_length_b     7.75247
_cell_length_c     7.75247
_cell_angle_alpha  114.69915
_cell_angle_beta   100.30770
_cell_angle_gamma  100.30771
_cell_volume       297.72430
_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 0.59037 0.34286 0.08903 1.00000
  Dy2 Dy 0.59037 0.08903 0.34286 1.00000
  Dy3 Dy 0.17764 0.37423 0.37423 1.00000
  Dy4 Dy 0.98805 0.21544 0.78918 1.00000
  Dy5 Dy 0.98805 0.78918 0.21544 1.00000
  Dy6 Dy 0.80208 0.63271 0.63271 1.00000
  Dy7 Dy 0.37527 0.91428 0.66070 1.00000
  Dy8 Dy 0.37527 0.66070 0.91428 1.00000
  Cu1 Cu 0.49307 0.70072 0.30928 1.00000
  Cu2 Cu 0.49307 0.30928 0.70072 1.00000
  Pd1 Pd 0.12642 0.00551 0.00551 1.00000
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