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Ac2Dy5

Alexandria ALEX

Alex-ID: agm010060356 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Dy5
Alex-ID
agm010060356
Elements
2
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
245.20
ų
Cell a
6.3627
Å
Cell b
6.3627
Å
Cell c
8.2260
Å
α angle
82.38
°
β angle
82.38
°
γ angle
48.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Dy5
Ac
2.00 · 28.6%
Dy
5.00 · 71.4%

Energy & Stability

Energy above hull
0.0658
eV/atom
Formation energy
0.0658
eV/atom
Corrected total energy
-30.7748
eV
Raw total energy
-30.7748
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.3397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5_173_spg166

Decomposition

Dy Ac

Computed at

2024-06-24 11:28:29.972433

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: agm010060356).

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 agm010060356
data_agm010060356
_cell_length_a     6.36272
_cell_length_b     6.36272
_cell_length_c     8.22604
_cell_angle_alpha  82.37731
_cell_angle_beta   82.37731
_cell_angle_gamma  48.08919
_cell_volume       245.20409
_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 0.14101 0.14101 0.08031 1.00000
  Ac2 Ac 0.85899 0.85899 0.91969 1.00000
  Dy1 Dy 0.00000 0.00000 0.50000 1.00000
  Dy2 Dy 0.57068 0.57068 0.77404 1.00000
  Dy3 Dy 0.42932 0.42932 0.22596 1.00000
  Dy4 Dy 0.71772 0.71772 0.36635 1.00000
  Dy5 Dy 0.28228 0.28228 0.63365 1.00000
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