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Pr3Dy(Y3Th)2

Alexandria ALEX

Alex-ID: agm004633701 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy(Y3Th)2
Alex-ID
agm004633701
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.89
ų
Cell a
6.2517
Å
Cell b
6.2517
Å
Cell c
11.8773
Å
α angle
95.04
°
β angle
95.04
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy(Y3Th)2
Pr
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
6.00 · 50.0%
Th
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0298
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-72.3521
eV
Raw total energy
-72.3521
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0142
eV
DOS at Fermi level
16.2649
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

DyYTh2 PrY2 Pr

Computed at

2022-06-30 21:45:05.987676

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: agm004633701).

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 agm004633701
data_agm004633701
_cell_length_a     6.25166
_cell_length_b     6.25166
_cell_length_c     11.87733
_cell_angle_alpha  95.03990
_cell_angle_beta   95.03990
_cell_angle_gamma  119.96885
_cell_volume       395.88950
_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 0.16608 0.83392 0.50000 1.00000
  Pr2 Pr 0.83392 0.16608 0.50000 1.00000
  Pr3 Pr 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.91879 0.58124 0.75607 1.00000
  Y2 Y 0.74359 0.74359 0.24418 1.00000
  Y3 Y 0.08121 0.41876 0.24393 1.00000
  Y4 Y 0.58124 0.91879 0.75607 1.00000
  Y5 Y 0.25641 0.25641 0.75582 1.00000
  Y6 Y 0.41876 0.08121 0.24393 1.00000
  Th1 Th 0.33342 0.66658 0.00000 1.00000
  Th2 Th 0.66658 0.33342 0.00000 1.00000
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