Navigation

HEAS Data Platform · Materials Science Database

Ac(Dy5Y2)2

Alexandria ALEX

Alex-ID: agm005997933 · Space group: I4/m (#87)

Basic Information

Formula
Ac(Dy5Y2)2
Alex-ID
agm005997933
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
545.88
ų
Cell a
6.6452
Å
Cell b
9.6533
Å
Cell c
9.6533
Å
α angle
83.20
°
β angle
69.87
°
γ angle
69.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Dy5Y2)2
Ac
1.00 · 6.7%
Dy
10.00 · 66.7%
Y
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5375
eV/atom
Formation energy
0.5352
eV/atom
Corrected total energy
-67.9697
eV
Raw total energy
-67.9697
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.4538
Total magnetisation
-0.0005
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

Dy5Y DyY5 Ac

Computed at

2023-08-08 19:43:01.385477

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: agm005997933).

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 agm005997933
data_agm005997933
_cell_length_a     6.64518
_cell_length_b     9.65330
_cell_length_c     9.65330
_cell_angle_alpha  83.19628
_cell_angle_beta   69.86749
_cell_angle_gamma  69.86749
_cell_volume       545.87885
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.25000 0.50000 0.50000 1.00000
  Dy2 Dy 0.62117 0.42064 0.83800 1.00000
  Dy3 Dy 0.95819 0.16200 0.42064 1.00000
  Dy4 Dy 0.54083 0.83800 0.57936 1.00000
  Dy5 Dy 0.87981 0.57936 0.16200 1.00000
  Dy6 Dy 0.37883 0.57936 0.16200 1.00000
  Dy7 Dy 0.75000 0.50000 0.50000 1.00000
  Dy8 Dy 0.12019 0.42064 0.83800 1.00000
  Dy9 Dy 0.45917 0.16200 0.42064 1.00000
  Dy10 Dy 0.04181 0.83800 0.57936 1.00000
  Y1 Y 0.43256 0.88769 0.24719 1.00000
  Y2 Y 0.67975 0.75281 0.88769 1.00000
  Y3 Y 0.32025 0.24719 0.11231 1.00000
  Y4 Y 0.56744 0.11231 0.75281 1.00000
Get direct link