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Pr3(DyTh2)2

Alexandria ALEX

Alex-ID: agm005663386 · Space group: P-1 (#2)

Basic Information

Formula
Pr3(DyTh2)2
Alex-ID
agm005663386
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
299.83
ų
Cell a
6.2638
Å
Cell b
6.2488
Å
Cell c
12.9951
Å
α angle
118.44
°
β angle
104.20
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3(DyTh2)2
Pr
3.00 · 33.3%
Dy
2.00 · 22.2%
Th
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
0.0761
eV/atom
Corrected total energy
-52.5635
eV
Raw total energy
-52.5635
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
14.3523
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_284_spg2

Decomposition

DyTh DyTh3 Pr

Computed at

2023-06-27 23:45:03.721331

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: agm005663386).

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 agm005663386
data_agm005663386
_cell_length_a     6.26383
_cell_length_b     6.24884
_cell_length_c     12.99506
_cell_angle_alpha  118.43960
_cell_angle_beta   104.20143
_cell_angle_gamma  119.93073
_cell_volume       299.83133
_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 0.55460 0.10973 0.66878 1.00000
  Pr2 Pr 0.00000 0.00000 0.00000 1.00000
  Pr3 Pr 0.44540 0.89027 0.33122 1.00000
  Dy1 Dy 0.77272 0.54698 0.33085 1.00000
  Dy2 Dy 0.22728 0.45302 0.66915 1.00000
  Th1 Th 0.66211 0.33306 0.00056 1.00000
  Th2 Th 0.33789 0.66694 0.99944 1.00000
  Th3 Th 0.89472 0.79327 0.66860 1.00000
  Th4 Th 0.10528 0.20673 0.33140 1.00000
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