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Pr2Dy5Th3

Alexandria ALEX

Alex-ID: agm005602640 · Space group: C2/m (#12)

Basic Information

Formula
Pr2Dy5Th3
Alex-ID
agm005602640
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
326.72
ų
Cell a
5.0524
Å
Cell b
6.2317
Å
Cell c
12.9290
Å
α angle
61.40
°
β angle
78.73
°
γ angle
66.08
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Dy5Th3
Pr
2.00 · 20.0%
Dy
5.00 · 50.0%
Th
3.00 · 30.0%

Energy & Stability

Energy above hull
0.0621
eV/atom
Formation energy
0.0526
eV/atom
Corrected total energy
-54.3282
eV
Raw total energy
-54.3282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.2085
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_182_spg12

Decomposition

DyTh Pr PrDy5

Computed at

2023-06-25 03:13:02.126605

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: agm005602640).

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 agm005602640
data_agm005602640
_cell_length_a     5.05245
_cell_length_b     6.23173
_cell_length_c     12.92897
_cell_angle_alpha  61.39930
_cell_angle_beta   78.73234
_cell_angle_gamma  66.08499
_cell_volume       326.71825
_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 0.40215 0.99348 0.20222 1.00000
  Pr2 Pr 0.59785 0.00652 0.79778 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.20095 0.00075 0.59736 1.00000
  Dy3 Dy 0.79905 0.99925 0.40264 1.00000
  Dy4 Dy 0.69962 0.49779 0.10297 1.00000
  Dy5 Dy 0.30038 0.50221 0.89703 1.00000
  Th1 Th 0.50000 0.50000 0.50000 1.00000
  Th2 Th 0.09866 0.50023 0.30244 1.00000
  Th3 Th 0.90134 0.49977 0.69756 1.00000
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