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Ac2Pr4Dy3

Alexandria ALEX

Alex-ID: agm005641698 · Space group: C2/m (#12)

Basic Information

Formula
Ac2Pr4Dy3
Alex-ID
agm005641698
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
328.53
ų
Cell a
5.2700
Å
Cell b
6.4653
Å
Cell c
11.1349
Å
α angle
73.15
°
β angle
90.00
°
γ angle
65.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ac2Pr4Dy3
Ac
2.00 · 22.2%
Pr
4.00 · 44.4%
Dy
3.00 · 33.3%

Energy & Stability

Energy above hull
0.0454
eV/atom
Formation energy
0.0441
eV/atom
Corrected total energy
-40.7666
eV
Raw total energy
-40.7666
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.9620
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_1067_spg12

Decomposition

PrDy5 Ac Pr

Computed at

2023-06-30 21:35:31.870055

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: agm005641698).

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 agm005641698
data_agm005641698
_cell_length_a     5.26999
_cell_length_b     6.46532
_cell_length_c     11.13494
_cell_angle_alpha  73.14813
_cell_angle_beta   90.00039
_cell_angle_gamma  65.94777
_cell_volume       328.52900
_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 0.33310 0.33381 0.77494 1.00000
  Ac2 Ac 0.66690 0.66619 0.22506 1.00000
  Pr1 Pr 0.66571 0.66858 0.88770 1.00000
  Pr2 Pr 0.00227 0.99546 0.33747 1.00000
  Pr3 Pr 0.99773 0.00454 0.66253 1.00000
  Pr4 Pr 0.33429 0.33142 0.11230 1.00000
  Dy1 Dy 0.33666 0.32668 0.44605 1.00000
  Dy2 Dy 0.00000 0.00000 0.00000 1.00000
  Dy3 Dy 0.66334 0.67332 0.55395 1.00000
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