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Pr3Dy2Th9

Alexandria ALEX

Alex-ID: agm012365682 · Space group: Cm (#8)

Basic Information

Formula
Pr3Dy2Th9
Alex-ID
agm012365682
Elements
3
Sites
14
Space group
Cm (#8)
Crystal system
monoclinic
Volume
459.91
ų
Cell a
9.5140
Å
Cell b
9.5140
Å
Cell c
11.3827
Å
α angle
61.37
°
β angle
61.37
°
γ angle
30.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy2Th9
Pr
3.00 · 21.4%
Dy
2.00 · 14.3%
Th
9.00 · 64.3%

Energy & Stability

Energy above hull
0.0683
eV/atom
Formation energy
0.0571
eV/atom
Corrected total energy
-89.5607
eV
Raw total energy
-89.5607
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
19.1519
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C9_187_spg8

Decomposition

DyTh4 Pr Th

Computed at

2024-07-13 03:59:43.013422

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: agm012365682).

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 agm012365682
data_agm012365682
_cell_length_a     9.51399
_cell_length_b     9.51399
_cell_length_c     11.38274
_cell_angle_alpha  61.36756
_cell_angle_beta   61.36756
_cell_angle_gamma  30.96304
_cell_volume       459.91130
_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 0.10782 0.10782 0.93299 1.00000
  Pr2 Pr 0.75427 0.75427 0.71097 1.00000
  Pr3 Pr 0.25037 0.25037 0.21350 1.00000
  Dy1 Dy 0.46275 0.46275 0.15002 1.00000
  Dy2 Dy 0.53253 0.53253 0.78140 1.00000
  Th1 Th 0.96567 0.96567 0.64052 1.00000
  Th2 Th 0.82198 0.82198 0.35897 1.00000
  Th3 Th 0.17848 0.17848 0.56513 1.00000
  Th4 Th 0.89036 0.89036 0.99732 1.00000
  Th5 Th 0.03420 0.03420 0.28947 1.00000
  Th6 Th 0.60538 0.60538 0.43056 1.00000
  Th7 Th 0.39427 0.39427 0.49786 1.00000
  Th8 Th 0.67851 0.67851 0.07625 1.00000
  Th9 Th 0.32341 0.32341 0.85504 1.00000
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