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Pr3Dy6Th

Alexandria ALEX

Alex-ID: agm005997174 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy6Th
Alex-ID
agm005997174
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
336.00
ų
Cell a
6.6294
Å
Cell b
9.6628
Å
Cell c
6.6486
Å
α angle
111.05
°
β angle
119.90
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy6Th
Pr
3.00 · 30.0%
Dy
6.00 · 60.0%
Th
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2354
eV/atom
Formation energy
0.2305
eV/atom
Corrected total energy
-47.0916
eV
Raw total energy
-47.0916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.4684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

DyTh Pr PrDy5

Computed at

2023-09-20 08:33:38

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: agm005997174).

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 agm005997174
data_agm005997174
_cell_length_a     6.62940
_cell_length_b     9.66281
_cell_length_c     6.64864
_cell_angle_alpha  111.05485
_cell_angle_beta   119.90430
_cell_angle_gamma  90.00001
_cell_volume       335.99830
_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 0.93025 0.30955 0.86050 1.00000
  Pr2 Pr 0.06975 0.69045 0.13950 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.43785 0.31507 0.37081 1.00000
  Dy2 Dy 0.06704 0.68493 0.62919 1.00000
  Dy3 Dy 0.56215 0.68493 0.62919 1.00000
  Dy4 Dy 0.93296 0.31507 0.37081 1.00000
  Dy5 Dy 0.36544 0.08264 0.73087 1.00000
  Dy6 Dy 0.63456 0.91736 0.26913 1.00000
  Th1 Th 0.50000 0.50000 0.00000 1.00000
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