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Ac2Dy(Cd4Ag)3

Alexandria ALEX

Alex-ID: agm004498962 · Space group: R-3m (#166)

Basic Information

Formula
Ac2Dy(Cd4Ag)3
Alex-ID
agm004498962
Elements
4
Sites
18
Space group
R-3m (#166)
Crystal system
trigonal
Volume
485.79
ų
Cell a
11.4895
Å
Cell b
11.4895
Å
Cell c
11.4895
Å
α angle
36.73
°
β angle
36.73
°
γ angle
36.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy(Cd4Ag)3
Ac
2.00 · 11.1%
Dy
1.00 · 5.6%
Cd
12.00 · 66.7%
Ag
3.00 · 16.7%

Energy & Stability

Energy above hull
0.2175
eV/atom
Formation energy
-0.0221
eV/atom
Corrected total energy
-32.8550
eV
Raw total energy
-32.8550
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0089
eV
DOS at Fermi level
10.2701
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D12_100_spg166

Decomposition

Ac3Cd11 AcCd3Ag2 AcCd9Ag2 DyCd3

Computed at

2022-06-18 09:57:30.650669

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: agm004498962).

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 agm004498962
data_agm004498962
_cell_length_a     11.48950
_cell_length_b     11.48950
_cell_length_c     11.48950
_cell_angle_alpha  36.72856
_cell_angle_beta   36.72856
_cell_angle_gamma  36.72856
_cell_volume       485.78720
_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 0.64182 0.64182 0.64182 1.00000
  Ac2 Ac 0.35818 0.35818 0.35818 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Cd1 Cd 0.31697 0.31697 0.72285 1.00000
  Cd2 Cd 0.87525 0.87525 0.44843 1.00000
  Cd3 Cd 0.44843 0.87525 0.87525 1.00000
  Cd4 Cd 0.72285 0.31697 0.31697 1.00000
  Cd5 Cd 0.87525 0.44843 0.87525 1.00000
  Cd6 Cd 0.31697 0.72285 0.31697 1.00000
  Cd7 Cd 0.68303 0.68303 0.27715 1.00000
  Cd8 Cd 0.12475 0.12475 0.55157 1.00000
  Cd9 Cd 0.55157 0.12475 0.12475 1.00000
  Cd10 Cd 0.27715 0.68303 0.68303 1.00000
  Cd11 Cd 0.12475 0.55157 0.12475 1.00000
  Cd12 Cd 0.68303 0.27715 0.68303 1.00000
  Ag1 Ag 0.50000 0.00000 0.00000 1.00000
  Ag2 Ag 0.00000 0.50000 0.00000 1.00000
  Ag3 Ag 0.00000 0.00000 0.50000 1.00000
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