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AcPr4Dy7

Alexandria ALEX

Alex-ID: agm003670163 · Space group: C2/m (#12)

Basic Information

Formula
AcPr4Dy7
Alex-ID
agm003670163
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
426.99
ų
Cell a
6.1223
Å
Cell b
11.6664
Å
Cell c
6.9102
Å
α angle
83.41
°
β angle
63.71
°
γ angle
74.79
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr4Dy7
Ac
1.00 · 8.3%
Pr
4.00 · 33.3%
Dy
7.00 · 58.3%

Energy & Stability

Energy above hull
0.2872
eV/atom
Formation energy
0.2849
eV/atom
Corrected total energy
-52.0517
eV
Raw total energy
-52.0517
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0123
eV
DOS at Fermi level
19.6778
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C7_85_spg12

Decomposition

PrDy5 Ac Pr

Computed at

2022-04-20 13:24:19.203789

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: agm003670163).

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 agm003670163
data_agm003670163
_cell_length_a     6.12230
_cell_length_b     11.66639
_cell_length_c     6.91020
_cell_angle_alpha  83.41386
_cell_angle_beta   63.70518
_cell_angle_gamma  74.78804
_cell_volume       426.98701
_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
  Pr1 Pr 0.63115 0.22368 0.51401 1.00000
  Pr2 Pr 0.36885 0.77632 0.48599 1.00000
  Pr3 Pr 0.75714 0.67593 0.80980 1.00000
  Pr4 Pr 0.24286 0.32407 0.19020 1.00000
  Dy1 Dy 0.78341 0.92160 0.51159 1.00000
  Dy2 Dy 0.21659 0.07840 0.48841 1.00000
  Dy3 Dy 0.05847 0.66671 0.21634 1.00000
  Dy4 Dy 0.94153 0.33329 0.78366 1.00000
  Dy5 Dy 0.36686 0.50161 0.76467 1.00000
  Dy6 Dy 0.50000 0.00000 0.00000 1.00000
  Dy7 Dy 0.63314 0.49839 0.23533 1.00000
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