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Pr(Y3Th)2

Alexandria ALEX

Alex-ID: agm005643162 · Space group: C2/m (#12)

Basic Information

Formula
Pr(Y3Th)2
Alex-ID
agm005643162
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
296.49
ų
Cell a
3.6274
Å
Cell b
9.5557
Å
Cell c
8.9520
Å
α angle
76.95
°
β angle
90.00
°
γ angle
100.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Y3Th)2
Pr
1.00 · 11.1%
Y
6.00 · 66.7%
Th
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0524
eV/atom
Formation energy
0.0407
eV/atom
Corrected total energy
-58.0406
eV
Raw total energy
-58.0406
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.2478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_1792_spg12

Decomposition

Y2Th PrY2

Computed at

2023-07-10 14:58:30.962124

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: agm005643162).

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 agm005643162
data_agm005643162
_cell_length_a     3.62740
_cell_length_b     9.55575
_cell_length_c     8.95204
_cell_angle_alpha  76.94647
_cell_angle_beta   89.99996
_cell_angle_gamma  100.94122
_cell_volume       296.48922
_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 0.50000 1.00000
  Y1 Y 0.07386 0.14771 0.83551 1.00000
  Y2 Y 0.25817 0.51634 0.16528 1.00000
  Y3 Y 0.74183 0.48366 0.83472 1.00000
  Y4 Y 0.33257 0.66515 0.50038 1.00000
  Y5 Y 0.66743 0.33485 0.49962 1.00000
  Y6 Y 0.92614 0.85229 0.16449 1.00000
  Th1 Th 0.40749 0.81498 0.83552 1.00000
  Th2 Th 0.59251 0.18502 0.16448 1.00000
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