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Pr(Sm2Y5)2

Alexandria ALEX

Alex-ID: agm005997271 · Space group: I4/m (#87)

Basic Information

Formula
Pr(Sm2Y5)2
Alex-ID
agm005997271
Elements
3
Sites
15
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
549.96
ų
Cell a
6.5528
Å
Cell b
9.7295
Å
Cell c
9.7295
Å
α angle
83.49
°
β angle
70.32
°
γ angle
70.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Sm2Y5)2
Pr
1.00 · 6.7%
Sm
4.00 · 26.7%
Y
10.00 · 66.7%

Energy & Stability

Energy above hull
0.5676
eV/atom
Formation energy
0.5597
eV/atom
Corrected total energy
-79.9124
eV
Raw total energy
-79.9124
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
30.0534
Total magnetisation
0.0064
μB

Additional Information

Prototype ID

AB4C10_70_spg87

Decomposition

Pr(SmY3)2 SmY2

Computed at

2023-08-08 19:56:31.253556

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: agm005997271).

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 agm005997271
data_agm005997271
_cell_length_a     6.55277
_cell_length_b     9.72948
_cell_length_c     9.72948
_cell_angle_alpha  83.48868
_cell_angle_beta   70.32111
_cell_angle_gamma  70.32111
_cell_volume       549.96201
_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
  Sm1 Sm 0.43314 0.89513 0.23859 1.00000
  Sm2 Sm 0.67173 0.76141 0.89513 1.00000
  Sm3 Sm 0.32827 0.23859 0.10487 1.00000
  Sm4 Sm 0.56686 0.10487 0.76141 1.00000
  Y1 Y 0.25000 0.50000 0.50000 1.00000
  Y2 Y 0.62123 0.42242 0.83624 1.00000
  Y3 Y 0.95636 0.16376 0.42242 1.00000
  Y4 Y 0.54253 0.83624 0.57758 1.00000
  Y5 Y 0.87989 0.57758 0.16376 1.00000
  Y6 Y 0.37877 0.57758 0.16376 1.00000
  Y7 Y 0.75000 0.50000 0.50000 1.00000
  Y8 Y 0.12011 0.42242 0.83624 1.00000
  Y9 Y 0.45747 0.16376 0.42242 1.00000
  Y10 Y 0.04364 0.83624 0.57758 1.00000
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