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Pr5Y7

Alexandria ALEX

Alex-ID: agm003293159 · Space group: C2/m (#12)

Basic Information

Formula
Pr5Y7
Alex-ID
agm003293159
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.01
ų
Cell a
5.7866
Å
Cell b
5.7074
Å
Cell c
14.9441
Å
α angle
101.44
°
β angle
90.00
°
γ angle
120.46
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5Y7
Pr
5.00 · 41.7%
Y
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1806
eV/atom
Formation energy
0.1725
eV/atom
Corrected total energy
-67.0909
eV
Raw total energy
-67.0909
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
20.1210
Total magnetisation
0.0172
μB

Additional Information

Prototype ID

A5B7_93_spg166

Decomposition

PrY2 Pr

Computed at

2022-01-17 05:49:09.256166

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: agm003293159).

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 agm003293159
data_agm003293159
_cell_length_a     5.78663
_cell_length_b     5.70738
_cell_length_c     14.94406
_cell_angle_alpha  101.44069
_cell_angle_beta   90.00000
_cell_angle_gamma  120.46038
_cell_volume       414.01341
_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 0.14066 0.28131 0.43560 1.00000
  Pr2 Pr 0.85934 0.71869 0.56440 1.00000
  Pr3 Pr 0.39174 0.78349 0.20100 1.00000
  Pr4 Pr 0.60826 0.21651 0.79900 1.00000
  Pr5 Pr 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.23197 0.46395 0.67200 1.00000
  Y2 Y 0.76803 0.53605 0.32800 1.00000
  Y3 Y 0.06056 0.12113 0.21490 1.00000
  Y4 Y 0.93944 0.87887 0.78510 1.00000
  Y5 Y 0.68945 0.37890 0.08276 1.00000
  Y6 Y 0.50000 0.00000 0.50000 1.00000
  Y7 Y 0.31055 0.62110 0.91724 1.00000
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