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AcPrDy5

Alexandria ALEX

Alex-ID: agm005758172 · Space group: C2/c (#15)

Basic Information

Formula
AcPrDy5
Alex-ID
agm005758172
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
483.40
ų
Cell a
6.6823
Å
Cell b
6.6823
Å
Cell c
11.9542
Å
α angle
106.17
°
β angle
106.17
°
γ angle
95.60
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPrDy5
Ac
2.00 · 14.3%
Pr
2.00 · 14.3%
Dy
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0990
eV/atom
Formation energy
0.0962
eV/atom
Corrected total energy
-62.4758
eV
Raw total energy
-62.4758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0209
eV
DOS at Fermi level
21.3005
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_332_spg15

Decomposition

PrDy5 Ac

Computed at

2023-07-14 23:22:24.387065

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: agm005758172).

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 agm005758172
data_agm005758172
_cell_length_a     6.68226
_cell_length_b     6.68226
_cell_length_c     11.95418
_cell_angle_alpha  106.17449
_cell_angle_beta   106.17449
_cell_angle_gamma  95.60107
_cell_volume       483.40126
_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 0.00000 0.00000 0.50000 1.00000
  Pr1 Pr 0.48410 0.51590 0.75000 1.00000
  Pr2 Pr 0.51590 0.48410 0.25000 1.00000
  Dy1 Dy 0.38486 0.03609 0.83356 1.00000
  Dy2 Dy 0.47066 0.76393 0.53520 1.00000
  Dy3 Dy 0.03609 0.38486 0.33356 1.00000
  Dy4 Dy 0.82530 0.17470 0.75000 1.00000
  Dy5 Dy 0.23607 0.52934 0.96480 1.00000
  Dy6 Dy 0.76393 0.47066 0.03520 1.00000
  Dy7 Dy 0.17470 0.82530 0.25000 1.00000
  Dy8 Dy 0.96391 0.61514 0.66644 1.00000
  Dy9 Dy 0.52934 0.23607 0.46480 1.00000
  Dy10 Dy 0.61514 0.96391 0.16644 1.00000
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