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Pr5YSb5

Alexandria ALEX

Alex-ID: agm003672872 · Space group: C2/m (#12)

Basic Information

Formula
Pr5YSb5
Alex-ID
agm003672872
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
384.33
ų
Cell a
6.3652
Å
Cell b
7.7803
Å
Cell c
8.9756
Å
α angle
106.96
°
β angle
90.00
°
γ angle
114.15
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5YSb5
Pr
5.00 · 45.5%
Y
1.00 · 9.1%
Sb
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1101
eV/atom
Formation energy
-0.9996
eV/atom
Corrected total energy
-61.9905
eV
Raw total energy
-61.9905
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.6135
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C5_0_spg12

Decomposition

Y5Sb3 Pr4Sb3 PrSb

Computed at

2022-04-09 18:48:19.203866

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: agm003672872).

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 agm003672872
data_agm003672872
_cell_length_a     6.36525
_cell_length_b     7.78035
_cell_length_c     8.97561
_cell_angle_alpha  106.96102
_cell_angle_beta   90.00000
_cell_angle_gamma  114.14576
_cell_volume       384.32954
_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 0.67113 0.34227 0.33188 1.00000
  Pr2 Pr 0.66515 0.33030 0.83267 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.33485 0.66970 0.16733 1.00000
  Pr5 Pr 0.32887 0.65773 0.66812 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.83516 0.67033 0.16368 1.00000
  Sb2 Sb 0.83574 0.67148 0.67029 1.00000
  Sb3 Sb 0.50000 0.00000 0.00000 1.00000
  Sb4 Sb 0.16426 0.32852 0.32971 1.00000
  Sb5 Sb 0.16484 0.32967 0.83632 1.00000
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