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Pr14Y5

Alexandria ALEX

Alex-ID: agm012147446 · Space group: P-1 (#2)

Basic Information

Formula
Pr14Y5
Alex-ID
agm012147446
Elements
2
Sites
19
Space group
P-1 (#2)
Crystal system
triclinic
Volume
668.01
ų
Cell a
8.2339
Å
Cell b
8.2199
Å
Cell c
11.0232
Å
α angle
107.40
°
β angle
94.29
°
γ angle
107.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr14Y5
Pr
14.00 · 73.7%
Y
5.00 · 26.3%

Energy & Stability

Energy above hull
0.0177
eV/atom
Formation energy
0.0140
eV/atom
Corrected total energy
-99.0237
eV
Raw total energy
-99.0237
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
28.2640
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A5B14_12_spg2

Decomposition

PrY2 Pr

Computed at

2024-07-14 12:06:46.138794

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: agm012147446).

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 agm012147446
data_agm012147446
_cell_length_a     8.23386
_cell_length_b     8.21991
_cell_length_c     11.02323
_cell_angle_alpha  107.39981
_cell_angle_beta   94.29434
_cell_angle_gamma  107.44240
_cell_volume       668.01193
_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 0.23668 0.89376 0.18573 1.00000
  Pr2 Pr 0.02777 0.21292 0.13207 1.00000
  Pr3 Pr 0.65602 0.26335 0.28966 1.00000
  Pr4 Pr 0.55302 0.42061 0.76145 1.00000
  Pr5 Pr 0.92148 0.36847 0.60451 1.00000
  Pr6 Pr 0.13331 0.05414 0.65716 1.00000
  Pr7 Pr 0.86669 0.94586 0.34284 1.00000
  Pr8 Pr 0.44698 0.57939 0.23855 1.00000
  Pr9 Pr 0.07852 0.63153 0.39549 1.00000
  Pr10 Pr 0.97223 0.78708 0.86793 1.00000
  Pr11 Pr 0.34398 0.73665 0.71034 1.00000
  Pr12 Pr 0.76332 0.10624 0.81427 1.00000
  Pr13 Pr 0.39509 0.15899 0.97335 1.00000
  Pr14 Pr 0.60491 0.84101 0.02665 1.00000
  Y1 Y 0.81701 0.52690 0.07894 1.00000
  Y2 Y 0.29017 0.31585 0.44706 1.00000
  Y3 Y 0.50000 0.00000 0.50000 1.00000
  Y4 Y 0.70983 0.68415 0.55294 1.00000
  Y5 Y 0.18299 0.47310 0.92106 1.00000
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