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Pr12Y5Th2

Alexandria ALEX

Alex-ID: agm005648170 · Space group: C2/m (#12)

Basic Information

Formula
Pr12Y5Th2
Alex-ID
agm005648170
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
674.55
ų
Cell a
7.1381
Å
Cell b
8.8659
Å
Cell c
11.9360
Å
α angle
109.65
°
β angle
107.40
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr12Y5Th2
Pr
12.00 · 63.2%
Y
5.00 · 26.3%
Th
2.00 · 10.5%

Energy & Stability

Energy above hull
0.1553
eV/atom
Formation energy
0.1502
eV/atom
Corrected total energy
-101.7141
eV
Raw total energy
-101.7141
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
29.0974
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

A2B5C12_201_spg12

Decomposition

Y2Th3 Pr PrY2

Computed at

2023-06-26 15:26:18.230303

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: agm005648170).

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 agm005648170
data_agm005648170
_cell_length_a     7.13808
_cell_length_b     8.86587
_cell_length_c     11.93597
_cell_angle_alpha  109.65378
_cell_angle_beta   107.39847
_cell_angle_gamma  90.00000
_cell_volume       674.55421
_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 0.86430 0.95781 0.72860 1.00000
  Pr2 Pr 0.45463 0.79305 0.40344 1.00000
  Pr3 Pr 0.94881 0.79305 0.40344 1.00000
  Pr4 Pr 0.36120 0.38748 0.21253 1.00000
  Pr5 Pr 0.85133 0.38748 0.21253 1.00000
  Pr6 Pr 0.54650 0.70163 0.09299 1.00000
  Pr7 Pr 0.45350 0.29837 0.90701 1.00000
  Pr8 Pr 0.63880 0.61252 0.78747 1.00000
  Pr9 Pr 0.14867 0.61252 0.78747 1.00000
  Pr10 Pr 0.54537 0.20695 0.59656 1.00000
  Pr11 Pr 0.05119 0.20695 0.59656 1.00000
  Pr12 Pr 0.13570 0.04219 0.27140 1.00000
  Y1 Y 0.75112 0.50763 0.50223 1.00000
  Y2 Y 0.64883 0.09751 0.29765 1.00000
  Y3 Y 0.00000 0.50000 0.00000 1.00000
  Y4 Y 0.35117 0.90249 0.70235 1.00000
  Y5 Y 0.24888 0.49237 0.49777 1.00000
  Th1 Th 0.74753 1.00000 1.00000 1.00000
  Th2 Th 0.25247 0.00000 0.00000 1.00000
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