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Pr6DyTh

Alexandria ALEX

Alex-ID: agm005752338 · Space group: I4/mmm (#139)

Basic Information

Formula
Pr6DyTh
Alex-ID
agm005752338
Elements
3
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
280.48
ų
Cell a
6.1227
Å
Cell b
6.1227
Å
Cell c
8.6444
Å
α angle
69.26
°
β angle
69.26
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6DyTh
Pr
6.00 · 75.0%
Dy
1.00 · 12.5%
Th
1.00 · 12.5%

Energy & Stability

Energy above hull
0.1342
eV/atom
Formation energy
0.1306
eV/atom
Corrected total energy
-39.6853
eV
Raw total energy
-39.6853
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.1623
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC6_255_spg139

Decomposition

DyTh Pr

Computed at

2023-07-25 01:46:29.815295

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: agm005752338).

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 agm005752338
data_agm005752338
_cell_length_a     6.12270
_cell_length_b     6.12270
_cell_length_c     8.64440
_cell_angle_alpha  69.25830
_cell_angle_beta   69.25859
_cell_angle_gamma  89.99806
_cell_volume       280.48381
_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 0.75615 0.75614 0.48773 1.00000
  Pr2 Pr 0.61923 0.11924 0.76149 1.00000
  Pr3 Pr 0.11928 0.61925 0.76149 1.00000
  Pr4 Pr 0.38077 0.88076 0.23851 1.00000
  Pr5 Pr 0.24385 0.24386 0.51227 1.00000
  Pr6 Pr 0.88072 0.38074 0.23851 1.00000
  Dy1 Dy 0.50000 0.50000 0.00000 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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