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Pr2Sm3Y

Alexandria ALEX

Alex-ID: agm017176689 · Space group: Imma (#74)

Basic Information

Formula
Pr2Sm3Y
Alex-ID
agm017176689
Elements
3
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
413.13
ų
Cell a
9.6726
Å
Cell b
9.6726
Å
Cell c
9.6726
Å
α angle
149.12
°
β angle
115.41
°
γ angle
73.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr2Sm3Y
Pr
4.00 · 33.3%
Sm
6.00 · 50.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0221
eV/atom
Formation energy
0.0173
eV/atom
Corrected total energy
-60.1951
eV
Raw total energy
-60.1951
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0071
eV
DOS at Fermi level
16.8803
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_898_spg74

Decomposition

PrSm4 Pr PrY2

Computed at

2025-04-15 11:08:47

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: agm017176689).

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 agm017176689
data_agm017176689
_cell_length_a     9.67259
_cell_length_b     9.67259
_cell_length_c     9.67259
_cell_angle_alpha  149.11600
_cell_angle_beta   115.41253
_cell_angle_gamma  73.30117
_cell_volume       413.12674
_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 0.41631 0.66631 0.75000 1.00000
  Pr2 Pr 0.75132 0.00132 0.75000 1.00000
  Pr3 Pr 0.58369 0.33369 0.25000 1.00000
  Pr4 Pr 0.24868 0.99868 0.25000 1.00000
  Sm1 Sm 0.16464 0.16698 0.99766 1.00000
  Sm2 Sm 0.33067 0.83302 0.49766 1.00000
  Sm3 Sm 0.50000 0.50000 0.00000 1.00000
  Sm4 Sm 0.83536 0.83302 0.00234 1.00000
  Sm5 Sm 0.00000 0.50000 0.50000 1.00000
  Sm6 Sm 0.66933 0.16698 0.50234 1.00000
  Y1 Y 0.08222 0.33222 0.75000 1.00000
  Y2 Y 0.91778 0.66778 0.25000 1.00000
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