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Pr6Y8Th

Alexandria ALEX

Alex-ID: agm006034697 · Space group: R-3 (#148)

Basic Information

Formula
Pr6Y8Th
Alex-ID
agm006034697
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
515.02
ų
Cell a
8.8325
Å
Cell b
8.8325
Å
Cell c
8.8325
Å
α angle
62.56
°
β angle
62.56
°
γ angle
62.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6Y8Th
Pr
6.00 · 40.0%
Y
8.00 · 53.3%
Th
1.00 · 6.7%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
0.1165
eV/atom
Corrected total energy
-86.0824
eV
Raw total energy
-86.0824
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.4302
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_70_spg148

Decomposition

Y2Th3 Pr PrY2

Computed at

2023-08-31 20:57:38.249905

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: agm006034697).

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 agm006034697
data_agm006034697
_cell_length_a     8.83246
_cell_length_b     8.83246
_cell_length_c     8.83246
_cell_angle_alpha  62.56111
_cell_angle_beta   62.56111
_cell_angle_gamma  62.56112
_cell_volume       515.02077
_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 0.90403 0.46280 0.76684 1.00000
  Pr2 Pr 0.23316 0.09597 0.53720 1.00000
  Pr3 Pr 0.53720 0.23316 0.09597 1.00000
  Pr4 Pr 0.46280 0.76684 0.90403 1.00000
  Pr5 Pr 0.76684 0.90403 0.46280 1.00000
  Pr6 Pr 0.09597 0.53720 0.23316 1.00000
  Y1 Y 0.11400 0.70900 0.76343 1.00000
  Y2 Y 0.23657 0.88600 0.29100 1.00000
  Y3 Y 0.29100 0.23657 0.88600 1.00000
  Y4 Y 0.57759 0.57759 0.57759 1.00000
  Y5 Y 0.42241 0.42241 0.42241 1.00000
  Y6 Y 0.70900 0.76343 0.11400 1.00000
  Y7 Y 0.76343 0.11400 0.70900 1.00000
  Y8 Y 0.88600 0.29100 0.23657 1.00000
  Th1 Th 0.00000 0.00000 0.00000 1.00000
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