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Pr(DyTh2)6

Alexandria ALEX

Alex-ID: agm006115860 · Space group: R-3m (#166)

Basic Information

Formula
Pr(DyTh2)6
Alex-ID
agm006115860
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
636.36
ų
Cell a
8.7377
Å
Cell b
8.7377
Å
Cell c
8.7377
Å
α angle
99.46
°
β angle
99.46
°
γ angle
99.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyTh2)6
Pr
1.00 · 5.3%
Dy
6.00 · 31.6%
Th
12.00 · 63.2%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
0.2478
eV/atom
Corrected total energy
-116.7658
eV
Raw total energy
-116.7658
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
30.3834
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

DyTh DyTh3 Pr

Computed at

2023-08-26 09:08:37.173724

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: agm006115860).

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 agm006115860
data_agm006115860
_cell_length_a     8.73766
_cell_length_b     8.73766
_cell_length_c     8.73766
_cell_angle_alpha  99.46455
_cell_angle_beta   99.46455
_cell_angle_gamma  99.46455
_cell_volume       636.36152
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.89982 0.34094 0.89982 1.00000
  Dy2 Dy 0.89982 0.89982 0.34094 1.00000
  Dy3 Dy 0.34094 0.89982 0.89982 1.00000
  Dy4 Dy 0.10018 0.10018 0.65906 1.00000
  Dy5 Dy 0.10018 0.65906 0.10018 1.00000
  Dy6 Dy 0.65906 0.10018 0.10018 1.00000
  Th1 Th 0.75338 0.24662 0.50000 1.00000
  Th2 Th 0.35099 0.08351 0.35099 1.00000
  Th3 Th 0.35099 0.35099 0.08351 1.00000
  Th4 Th 0.91649 0.64901 0.64901 1.00000
  Th5 Th 0.64901 0.64901 0.91649 1.00000
  Th6 Th 0.64901 0.91649 0.64901 1.00000
  Th7 Th 0.50000 0.75338 0.24662 1.00000
  Th8 Th 0.24662 0.50000 0.75338 1.00000
  Th9 Th 0.24662 0.75338 0.50000 1.00000
  Th10 Th 0.50000 0.24662 0.75338 1.00000
  Th11 Th 0.75338 0.50000 0.24662 1.00000
  Th12 Th 0.08351 0.35099 0.35099 1.00000
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