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Pr4Dy5Th

Alexandria ALEX

Alex-ID: agm006070100 · Space group: C2/m (#12)

Basic Information

Formula
Pr4Dy5Th
Alex-ID
agm006070100
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
334.23
ų
Cell a
3.6374
Å
Cell b
7.1841
Å
Cell c
13.0400
Å
α angle
97.81
°
β angle
98.02
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy5Th
Pr
4.00 · 40.0%
Dy
5.00 · 50.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0331
eV/atom
Formation energy
0.0286
eV/atom
Corrected total energy
-49.2912
eV
Raw total energy
-49.2912
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.3387
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_271_spg12

Decomposition

DyTh Pr PrDy5

Computed at

2023-10-17 23:19:35

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: agm006070100).

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 agm006070100
data_agm006070100
_cell_length_a     3.63743
_cell_length_b     7.18408
_cell_length_c     13.04001
_cell_angle_alpha  97.81462
_cell_angle_beta   98.01729
_cell_angle_gamma  90.00000
_cell_volume       334.22972
_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
  Pr1 Pr 0.29980 0.89862 0.59959 1.00000
  Pr2 Pr 0.90271 0.70088 0.80541 1.00000
  Pr3 Pr 0.70020 0.10138 0.40041 1.00000
  Pr4 Pr 0.09729 0.29912 0.19459 1.00000
  Dy1 Dy 0.70018 0.60150 0.40036 1.00000
  Dy2 Dy 0.90325 0.19748 0.80649 1.00000
  Dy3 Dy 0.09675 0.80252 0.19351 1.00000
  Dy4 Dy 0.50000 0.50000 0.00000 1.00000
  Dy5 Dy 0.29982 0.39850 0.59964 1.00000
  Th1 Th 0.50000 0.00000 0.00000 1.00000
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