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Dy4Cu7Si9

Alexandria ALEX

Alex-ID: agm008597553 · Space group: C2 (#5)

Basic Information

Formula
Dy4Cu7Si9
Alex-ID
agm008597553
Elements
3
Sites
20
Space group
C2 (#5)
Crystal system
monoclinic
Volume
319.03
ų
Cell a
8.0204
Å
Cell b
8.0204
Å
Cell c
5.6326
Å
α angle
70.40
°
β angle
70.40
°
γ angle
89.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy4Cu7Si9
Dy
4.00 · 20.0%
Cu
7.00 · 35.0%
Si
9.00 · 45.0%

Energy & Stability

Energy above hull
0.0996
eV/atom
Formation energy
-0.4494
eV/atom
Corrected total energy
-105.3306
eV
Raw total energy
-105.3306
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.2100
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B7C9_4_spg5

Decomposition

Dy2CuSi3 Dy(CuSi)2 Si

Computed at

2024-04-10 18:33:55.559427

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: agm008597553).

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 agm008597553
data_agm008597553
_cell_length_a     8.02043
_cell_length_b     8.02043
_cell_length_c     5.63263
_cell_angle_alpha  70.40181
_cell_angle_beta   70.40181
_cell_angle_gamma  89.92922
_cell_volume       319.02952
_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 0.62830 0.88015 0.99462 1.00000
  Dy2 Dy 0.37291 0.12291 0.49758 1.00000
  Dy3 Dy 0.11985 0.37170 0.00538 1.00000
  Dy4 Dy 0.87709 0.62709 0.50242 1.00000
  Cu1 Cu 0.26237 0.00474 0.09443 1.00000
  Cu2 Cu 0.75021 0.00318 0.39280 1.00000
  Cu3 Cu 0.99526 0.73763 0.90557 1.00000
  Cu4 Cu 0.99682 0.24979 0.60720 1.00000
  Cu5 Cu 0.48837 0.51163 0.00000 1.00000
  Cu6 Cu 0.50378 0.49622 0.50000 1.00000
  Cu7 Cu 0.25280 0.74720 0.50000 1.00000
  Si1 Si 0.47653 0.24470 0.89828 1.00000
  Si2 Si 0.52041 0.76614 0.59269 1.00000
  Si3 Si 0.75530 0.52347 0.10172 1.00000
  Si4 Si 0.23386 0.47959 0.40731 1.00000
  Si5 Si 0.02101 0.97899 0.50000 1.00000
  Si6 Si 0.99578 0.00422 0.00000 1.00000
  Si7 Si 0.73464 0.26536 0.50000 1.00000
  Si8 Si 0.75272 0.24728 0.00000 1.00000
  Si9 Si 0.26187 0.73813 0.00000 1.00000
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