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Pr5Sm2Y5

Alexandria ALEX

Alex-ID: agm005644431 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Sm2Y5
Alex-ID
agm005644431
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
409.58
ų
Cell a
5.1440
Å
Cell b
8.1321
Å
Cell c
10.9375
Å
α angle
72.82
°
β angle
76.40
°
γ angle
71.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Sm2Y5
Pr
5.00 · 41.7%
Sm
2.00 · 16.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0237
eV/atom
Formation energy
0.0171
eV/atom
Corrected total energy
-65.4766
eV
Raw total energy
-65.4766
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0023
eV
DOS at Fermi level
18.1326
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PrSm4 Pr PrY2

Computed at

2023-06-19 13:48:26.808247

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: agm005644431).

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 agm005644431
data_agm005644431
_cell_length_a     5.14401
_cell_length_b     8.13206
_cell_length_c     10.93754
_cell_angle_alpha  72.82162
_cell_angle_beta   76.39930
_cell_angle_gamma  71.56190
_cell_volume       409.58039
_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 0.83457 0.83168 0.49917 1.00000
  Pr2 Pr 0.25031 0.74796 0.75143 1.00000
  Pr3 Pr 0.74969 0.25204 0.24857 1.00000
  Pr4 Pr 0.16543 0.16832 0.50083 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Sm1 Sm 0.91695 0.41447 0.75164 1.00000
  Sm2 Sm 0.08305 0.58553 0.24836 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33303 0.33363 0.00030 1.00000
  Y3 Y 0.41793 0.91523 0.24891 1.00000
  Y4 Y 0.58207 0.08477 0.75109 1.00000
  Y5 Y 0.66697 0.66637 0.99970 1.00000
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