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Pr5Y13

Alexandria ALEX

Alex-ID: agm068452807 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Y13
Alex-ID
agm068452807
Elements
2
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
599.58
ų
Cell a
6.3034
Å
Cell b
6.3034
Å
Cell c
17.5544
Å
α angle
86.59
°
β angle
93.41
°
γ angle
59.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Y13
Pr
5.00 · 27.8%
Y
13.00 · 72.2%

Energy & Stability

Energy above hull
0.0022
eV/atom
Formation energy
-0.0063
eV/atom
Corrected total energy
-108.0534
eV
Raw total energy
-108.0534
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
26.0196
Total magnetisation
0.0004
μB

Additional Information

Prototype ID

A5B13_10_spg65

Decomposition

Pr2Y7 PrY2

Computed at

2024-12-30 06:10:31

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: agm068452807).

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 agm068452807
data_agm068452807
_cell_length_a     6.30343
_cell_length_b     6.30343
_cell_length_c     17.55442
_cell_angle_alpha  86.58987
_cell_angle_beta   93.41013
_cell_angle_gamma  59.97203
_cell_volume       599.58439
_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 0.50000 0.00000 1.00000
  Pr2 Pr 0.16712 0.16712 0.00000 1.00000
  Pr3 Pr 0.83288 0.83288 0.00000 1.00000
  Pr4 Pr 0.66662 0.66662 0.50000 1.00000
  Pr5 Pr 0.33338 0.33338 0.50000 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Y2 Y 0.11052 0.88948 0.83131 1.00000
  Y3 Y 0.88948 0.11052 0.16869 1.00000
  Y4 Y 0.38873 0.61127 0.66775 1.00000
  Y5 Y 0.61127 0.38873 0.33225 1.00000
  Y6 Y 0.05624 0.27624 0.66773 1.00000
  Y7 Y 0.27624 0.05624 0.33227 1.00000
  Y8 Y 0.72376 0.94376 0.66773 1.00000
  Y9 Y 0.94376 0.72376 0.33227 1.00000
  Y10 Y 0.22294 0.44365 0.16879 1.00000
  Y11 Y 0.55635 0.77706 0.16879 1.00000
  Y12 Y 0.44365 0.22294 0.83121 1.00000
  Y13 Y 0.77706 0.55635 0.83121 1.00000
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