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Pr4Dy3Th2

Alexandria ALEX

Alex-ID: agm005652737 · Space group: C2/c (#15)

Basic Information

Formula
Pr4Dy3Th2
Alex-ID
agm005652737
Elements
3
Sites
18
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
604.87
ų
Cell a
6.2281
Å
Cell b
10.1545
Å
Cell c
10.1545
Å
α angle
72.01
°
β angle
83.55
°
γ angle
83.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr4Dy3Th2
Pr
8.00 · 44.4%
Dy
6.00 · 33.3%
Th
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1293
eV/atom
Formation energy
0.1223
eV/atom
Corrected total energy
-93.3812
eV
Raw total energy
-93.3812
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0020
eV
DOS at Fermi level
29.3559
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3C4_422_spg15

Decomposition

DyTh Pr PrDy5

Computed at

2023-06-28 00:37:18.011500

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: agm005652737).

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 agm005652737
data_agm005652737
_cell_length_a     6.22808
_cell_length_b     10.15449
_cell_length_c     10.15449
_cell_angle_alpha  72.00584
_cell_angle_beta   83.54846
_cell_angle_gamma  83.54848
_cell_volume       604.86873
_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 0.51739 0.08479 0.81225 1.00000
  Pr2 Pr 0.98261 0.18775 0.91521 1.00000
  Pr3 Pr 0.48261 0.91521 0.18775 1.00000
  Pr4 Pr 0.01739 0.81225 0.08479 1.00000
  Pr5 Pr 0.65103 0.84452 0.58774 1.00000
  Pr6 Pr 0.84897 0.41226 0.15548 1.00000
  Pr7 Pr 0.34897 0.15548 0.41226 1.00000
  Pr8 Pr 0.15103 0.58774 0.84452 1.00000
  Dy1 Dy 0.08000 0.94562 0.71366 1.00000
  Dy2 Dy 0.42000 0.28634 0.05438 1.00000
  Dy3 Dy 0.92000 0.05438 0.28634 1.00000
  Dy4 Dy 0.58000 0.71366 0.94562 1.00000
  Dy5 Dy 0.25000 0.39206 0.60794 1.00000
  Dy6 Dy 0.75000 0.60794 0.39206 1.00000
  Th1 Th 0.19023 0.74385 0.47087 1.00000
  Th2 Th 0.30977 0.52913 0.25615 1.00000
  Th3 Th 0.80977 0.25615 0.52913 1.00000
  Th4 Th 0.69023 0.47087 0.74385 1.00000
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