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Ac3(PrDy3)2

Alexandria ALEX

Alex-ID: agm005606962 · Space group: C2/m (#12)

Basic Information

Formula
Ac3(PrDy3)2
Alex-ID
agm005606962
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
413.70
ų
Cell a
6.3985
Å
Cell b
6.4066
Å
Cell c
11.8452
Å
α angle
84.80
°
β angle
79.54
°
γ angle
60.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac3(PrDy3)2
Ac
3.00 · 27.3%
Pr
2.00 · 18.2%
Dy
6.00 · 54.5%

Energy & Stability

Energy above hull
0.2263
eV/atom
Formation energy
0.2242
eV/atom
Corrected total energy
-47.0493
eV
Raw total energy
-47.0493
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.4550
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C6_250_spg12

Decomposition

PrDy5 Ac Pr

Computed at

2023-06-12 19:21:27.587105

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: agm005606962).

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 agm005606962
data_agm005606962
_cell_length_a     6.39852
_cell_length_b     6.40663
_cell_length_c     11.84519
_cell_angle_alpha  84.79942
_cell_angle_beta   79.54198
_cell_angle_gamma  60.04186
_cell_volume       413.70394
_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
  Ac2 Ac 0.33498 0.33004 1.00000 1.00000
  Ac3 Ac 0.66502 0.66996 0.00000 1.00000
  Pr1 Pr 0.16636 0.66728 0.50000 1.00000
  Pr2 Pr 0.83364 0.33272 0.50000 1.00000
  Dy1 Dy 0.41888 0.66807 0.74337 1.00000
  Dy2 Dy 0.75049 1.00000 0.74390 1.00000
  Dy3 Dy 0.08695 0.33193 0.74337 1.00000
  Dy4 Dy 0.24951 0.00000 0.25610 1.00000
  Dy5 Dy 0.58112 0.33193 0.25663 1.00000
  Dy6 Dy 0.91305 0.66807 0.25663 1.00000
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