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AcPr8Dy3

Alexandria ALEX

Alex-ID: agm005960285 · Space group: Immm (#71)

Basic Information

Formula
AcPr8Dy3
Alex-ID
agm005960285
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
463.94
ų
Cell a
8.9549
Å
Cell b
8.9549
Å
Cell c
8.9549
Å
α angle
97.40
°
β angle
135.78
°
γ angle
98.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AcPr8Dy3
Ac
1.00 · 8.3%
Pr
8.00 · 66.7%
Dy
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3387
eV/atom
Formation energy
0.3377
eV/atom
Corrected total energy
-52.1389
eV
Raw total energy
-52.1389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
18.1302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C8_277_spg71

Decomposition

PrDy5 Ac Pr

Computed at

2023-09-08 16:47:11.839101

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: agm005960285).

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 agm005960285
data_agm005960285
_cell_length_a     8.95493
_cell_length_b     8.95494
_cell_length_c     8.95494
_cell_angle_alpha  97.40187
_cell_angle_beta   135.77956
_cell_angle_gamma  98.88839
_cell_volume       463.93923
_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 0.50606 0.27973 0.22619 1.00000
  Pr2 Pr 0.49394 0.72013 0.77367 1.00000
  Pr3 Pr 0.94645 0.72027 0.22633 1.00000
  Pr4 Pr 0.05354 0.27987 0.77381 1.00000
  Pr5 Pr 0.17305 0.42857 0.25555 1.00000
  Pr6 Pr 0.82695 0.08249 0.25551 1.00000
  Pr7 Pr 0.82698 0.57143 0.74449 1.00000
  Pr8 Pr 0.17302 0.91751 0.74445 1.00000
  Dy1 Dy 0.50000 0.71686 0.21686 1.00000
  Dy2 Dy 0.50000 0.28314 0.78314 1.00000
  Dy3 Dy 0.00000 0.50000 0.50000 1.00000
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