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Pr9Y

Alexandria ALEX

Alex-ID: agm012194080 · Space group: C2/m (#12)

Basic Information

Formula
Pr9Y
Alex-ID
agm012194080
Elements
2
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
357.78
ų
Cell a
9.7673
Å
Cell b
9.7673
Å
Cell c
10.4967
Å
α angle
74.38
°
β angle
105.62
°
γ angle
158.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9Y
Pr
9.00 · 90.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.0151
eV/atom
Formation energy
0.0137
eV/atom
Corrected total energy
-49.3814
eV
Raw total energy
-49.3813
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
16.5546
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB9_54_spg12

Decomposition

PrY2 Pr

Computed at

2025-03-24 13:31:48

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: agm012194080).

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 agm012194080
data_agm012194080
_cell_length_a     9.76729
_cell_length_b     9.76729
_cell_length_c     10.49673
_cell_angle_alpha  74.38114
_cell_angle_beta   105.61886
_cell_angle_gamma  158.19065
_cell_volume       357.77696
_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 0.20013 0.79987 0.10067 1.00000
  Pr2 Pr 0.79987 0.20013 0.89933 1.00000
  Pr3 Pr 0.40115 0.59885 0.69867 1.00000
  Pr4 Pr 0.59885 0.40115 0.30133 1.00000
  Pr5 Pr 0.59928 0.40072 0.79768 1.00000
  Pr6 Pr 0.40072 0.59928 0.20232 1.00000
  Pr7 Pr 0.00000 0.00000 0.00000 1.00000
  Pr8 Pr 0.80092 0.19908 0.40094 1.00000
  Pr9 Pr 0.19908 0.80092 0.59906 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
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