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Pr(Y5Th2)2

Alexandria ALEX

Alex-ID: agm005997739 · Space group: I4/m (#87)

Basic Information

Formula
Pr(Y5Th2)2
Alex-ID
agm005997739
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
522.15
ų
Cell a
11.2497
Å
Cell b
8.8348
Å
Cell c
8.8348
Å
α angle
66.09
°
β angle
50.46
°
γ angle
50.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Y5Th2)2
Pr
1.00 · 6.7%
Y
10.00 · 66.7%
Th
4.00 · 26.7%

Energy & Stability

Energy above hull
0.5429
eV/atom
Formation energy
0.5307
eV/atom
Corrected total energy
-91.1429
eV
Raw total energy
-91.1429
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.0264
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C10_63_spg87

Decomposition

Y2Th PrY2

Computed at

2023-08-08 22:33:42.819088

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: agm005997739).

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 agm005997739
data_agm005997739
_cell_length_a     11.24969
_cell_length_b     8.83477
_cell_length_c     8.83477
_cell_angle_alpha  66.08690
_cell_angle_beta   50.45593
_cell_angle_gamma  50.45593
_cell_volume       522.14540
_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 0.00000 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.70946 0.34751 0.90372 1.00000
  Y3 Y 0.94303 0.09628 0.34751 1.00000
  Y4 Y 0.38683 0.90372 0.65249 1.00000
  Y5 Y 0.96069 0.65249 0.09628 1.00000
  Y6 Y 0.29054 0.65249 0.09628 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.03931 0.34751 0.90372 1.00000
  Y9 Y 0.61317 0.09628 0.34751 1.00000
  Y10 Y 0.05697 0.90372 0.65249 1.00000
  Th1 Th 0.54807 0.65181 0.25204 1.00000
  Th2 Th 0.80012 0.74796 0.65181 1.00000
  Th3 Th 0.19988 0.25204 0.34819 1.00000
  Th4 Th 0.45193 0.34819 0.74796 1.00000
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