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Pr5YSb6

Alexandria ALEX

Alex-ID: agm003675751 · Space group: C2/m (#12)

Basic Information

Formula
Pr5YSb6
Alex-ID
agm003675751
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
395.02
ų
Cell a
7.8517
Å
Cell b
7.8496
Å
Cell c
7.8512
Å
α angle
60.01
°
β angle
80.39
°
γ angle
70.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5YSb6
Pr
5.00 · 41.7%
Y
1.00 · 8.3%
Sb
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0048
eV/atom
Formation energy
-1.1818
eV/atom
Corrected total energy
-69.2983
eV
Raw total energy
-69.2983
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0169
eV
DOS at Fermi level
1.7562
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_83_spg12

Decomposition

YSb PrSb

Computed at

2022-04-10 05:28:54.063894

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: agm003675751).

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 agm003675751
data_agm003675751
_cell_length_a     7.85172
_cell_length_b     7.84962
_cell_length_c     7.85116
_cell_angle_alpha  60.00648
_cell_angle_beta   80.38848
_cell_angle_gamma  70.48830
_cell_volume       395.02241
_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 0.50000 0.16866 0.66268 1.00000
  Pr2 Pr 0.00000 0.33396 0.33208 1.00000
  Pr3 Pr 0.50000 0.50000 0.00000 1.00000
  Pr4 Pr 1.00000 0.66604 0.66792 1.00000
  Pr5 Pr 0.50000 0.83134 0.33732 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Sb1 Sb 0.75409 0.08178 0.32794 1.00000
  Sb2 Sb 0.24591 0.59028 0.32794 1.00000
  Sb3 Sb 0.24790 0.24493 0.00000 1.00000
  Sb4 Sb 0.75210 0.75507 0.00000 1.00000
  Sb5 Sb 0.75409 0.40972 0.67206 1.00000
  Sb6 Sb 0.24591 0.91822 0.67206 1.00000
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