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Pr5SmY5

Alexandria ALEX

Alex-ID: agm003672930 · Space group: C2/m (#12)

Basic Information

Formula
Pr5SmY5
Alex-ID
agm003672930
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
385.00
ų
Cell a
6.1429
Å
Cell b
9.8689
Å
Cell c
7.0349
Å
α angle
107.28
°
β angle
90.00
°
γ angle
108.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmY5
Pr
5.00 · 45.5%
Sm
1.00 · 9.1%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2593
eV/atom
Formation energy
0.2526
eV/atom
Corrected total energy
-58.1801
eV
Raw total energy
-58.1801
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
19.2378
Total magnetisation
0.7673
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

PrSm4 Pr PrY2

Computed at

2022-04-09 18:47:43.154761

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: agm003672930).

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 agm003672930
data_agm003672930
_cell_length_a     6.14287
_cell_length_b     9.86892
_cell_length_c     7.03488
_cell_angle_alpha  107.27740
_cell_angle_beta   90.00000
_cell_angle_gamma  108.13296
_cell_volume       384.99785
_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 0.67306 0.34612 0.19343 1.00000
  Pr2 Pr 0.62638 0.25276 0.64866 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.37362 0.74724 0.35134 1.00000
  Pr5 Pr 0.32694 0.65388 0.80657 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.82679 0.65358 0.08045 1.00000
  Y2 Y 0.82202 0.64404 0.58548 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17798 0.35596 0.41452 1.00000
  Y5 Y 0.17321 0.34642 0.91955 1.00000
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