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AcDy7Y3

Alexandria ALEX

Alex-ID: agm005974209 · Space group: P-1 (#2)

Basic Information

Formula
AcDy7Y3
Alex-ID
agm005974209
Elements
3
Sites
11
Space group
P-1 (#2)
Crystal system
triclinic
Volume
369.24
ų
Cell a
6.7220
Å
Cell b
6.5457
Å
Cell c
8.6771
Å
α angle
79.76
°
β angle
81.48
°
γ angle
94.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcDy7Y3
Ac
1.00 · 9.1%
Dy
7.00 · 63.6%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
0.1277
eV/atom
Corrected total energy
-54.3186
eV
Raw total energy
-54.3186
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4268
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C7_251_spg2

Decomposition

Dy5Y DyY5 Ac

Computed at

2023-08-12 22:44:32.024255

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: agm005974209).

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 agm005974209
data_agm005974209
_cell_length_a     6.72201
_cell_length_b     6.54574
_cell_length_c     8.67708
_cell_angle_alpha  79.75735
_cell_angle_beta   81.47701
_cell_angle_gamma  94.72505
_cell_volume       369.23607
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.78937 0.26057 0.21950 1.00000
  Dy2 Dy 0.74878 0.98449 0.59815 1.00000
  Dy3 Dy 0.29346 0.45256 0.13532 1.00000
  Dy4 Dy 0.70654 0.54744 0.86468 1.00000
  Dy5 Dy 0.00000 0.50000 0.50000 1.00000
  Dy6 Dy 0.25122 0.01551 0.40185 1.00000
  Dy7 Dy 0.21063 0.73943 0.78050 1.00000
  Y1 Y 0.93251 0.79591 0.15290 1.00000
  Y2 Y 0.50000 0.00000 0.00000 1.00000
  Y3 Y 0.06749 0.20409 0.84710 1.00000
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