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Dy2Cu3Si2

Alexandria ALEX

Alex-ID: agm010025680 · Space group: C2/m (#12)

Basic Information

Formula
Dy2Cu3Si2
Alex-ID
agm010025680
Elements
3
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
122.74
ų
Cell a
5.5512
Å
Cell b
5.5512
Å
Cell c
5.9980
Å
α angle
75.24
°
β angle
75.24
°
γ angle
43.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Dy2Cu3Si2
Dy
2.00 · 28.6%
Cu
3.00 · 42.9%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.1536
eV/atom
Formation energy
-0.4044
eV/atom
Corrected total energy
-35.3641
eV
Raw total energy
-35.3641
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.8670
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C3_505_spg12

Decomposition

DyCuSi Cu

Computed at

2024-04-06 15:05:07

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: agm010025680).

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 agm010025680
data_agm010025680
_cell_length_a     5.55116
_cell_length_b     5.55116
_cell_length_c     5.99797
_cell_angle_alpha  75.24044
_cell_angle_beta   75.24044
_cell_angle_gamma  43.67862
_cell_volume       122.74390
_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 0.38624 0.38624 0.83391 1.00000
  Dy2 Dy 0.61376 0.61376 0.16609 1.00000
  Cu1 Cu 0.71604 0.71604 0.62909 1.00000
  Cu2 Cu 0.00000 0.00000 0.50000 1.00000
  Cu3 Cu 0.28396 0.28396 0.37091 1.00000
  Si1 Si 0.88793 0.88793 0.21306 1.00000
  Si2 Si 0.11207 0.11207 0.78694 1.00000
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