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Ac2Dy(CuSi)2

Alexandria ALEX

Alex-ID: agm024113119 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Ac2Dy(CuSi)2
Alex-ID
agm024113119
Elements
4
Sites
7
Space group
R-3m (#166)
Crystal system
trigonal
Volume
176.88
ų
Cell a
11.9367
Å
Cell b
11.9367
Å
Cell c
11.9367
Å
α angle
20.17
°
β angle
20.17
°
γ angle
20.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy(CuSi)2
Ac
2.00 · 28.6%
Dy
1.00 · 14.3%
Cu
2.00 · 28.6%
Si
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0403
eV/atom
Formation energy
-0.4612
eV/atom
Corrected total energy
-35.2152
eV
Raw total energy
-35.2152
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.6722
Total magnetisation
0.3468
μB

Additional Information

Prototype ID

AB2C2D2_16_spg166

Decomposition

AcDy(CuSi)2 Ac

Computed at

2025-06-27 17:32:25

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: agm024113119).

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 agm024113119
data_agm024113119
_cell_length_a     11.93668
_cell_length_b     11.93668
_cell_length_c     11.93668
_cell_angle_alpha  20.16703
_cell_angle_beta   20.16703
_cell_angle_gamma  20.16703
_cell_volume       176.87656
_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
  Ac1 Ac 0.88509 0.88509 0.88509 1.00000
  Ac2 Ac 0.11491 0.11491 0.11491 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cu1 Cu 0.38474 0.38474 0.38474 1.00000
  Cu2 Cu 0.61526 0.61526 0.61526 1.00000
  Si1 Si 0.28028 0.28028 0.28028 1.00000
  Si2 Si 0.71972 0.71972 0.71972 1.00000
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