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Ac(Pr3Dy)2

Alexandria ALEX

Alex-ID: agm005629554 · Space group: P6/mmm (#191)

Basic Information

Formula
Ac(Pr3Dy)2
Alex-ID
agm005629554
Elements
3
Sites
18
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
644.54
ų
Cell a
5.8634
Å
Cell b
12.3355
Å
Cell c
12.3354
Å
α angle
48.44
°
β angle
103.75
°
γ angle
103.75
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac(Pr3Dy)2
Ac
2.00 · 11.1%
Pr
12.00 · 66.7%
Dy
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
0.0555
eV/atom
Corrected total energy
-83.0392
eV
Raw total energy
-83.0392
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0264
eV
DOS at Fermi level
24.6026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1477_spg12

Decomposition

PrDy5 Ac Pr

Computed at

2023-07-09 06:42:41.933623

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: agm005629554).

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 agm005629554
data_agm005629554
_cell_length_a     5.86337
_cell_length_b     12.33548
_cell_length_c     12.33542
_cell_angle_alpha  48.44080
_cell_angle_beta   103.74715
_cell_angle_gamma  103.74714
_cell_volume       644.53672
_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 0.24999 0.24987 0.75013 1.00000
  Ac2 Ac 0.75001 0.75013 0.24987 1.00000
  Pr1 Pr 0.83753 0.50492 0.67074 1.00000
  Pr2 Pr 0.66247 0.32926 0.49508 1.00000
  Pr3 Pr 0.16247 0.49508 0.32926 1.00000
  Pr4 Pr 0.33753 0.67074 0.50492 1.00000
  Pr5 Pr 0.92033 0.92057 0.42063 1.00000
  Pr6 Pr 0.57966 0.57937 0.07943 1.00000
  Pr7 Pr 0.07967 0.07943 0.57937 1.00000
  Pr8 Pr 0.42034 0.42063 0.92057 1.00000
  Pr9 Pr 0.16255 0.82908 0.99515 1.00000
  Pr10 Pr 0.33745 0.00486 0.17091 1.00000
  Pr11 Pr 0.83745 0.17092 0.00485 1.00000
  Pr12 Pr 0.66255 0.99514 0.82909 1.00000
  Dy1 Dy 0.49925 0.83310 0.66689 1.00000
  Dy2 Dy 0.00075 0.33311 0.16690 1.00000
  Dy3 Dy 0.50075 0.16690 0.33311 1.00000
  Dy4 Dy 0.99925 0.66689 0.83310 1.00000
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