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Pr11Y

Alexandria ALEX

Alex-ID: agm017384647 · Space group: C2/m (#12)

Basic Information

Formula
Pr11Y
Alex-ID
agm017384647
Elements
2
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
431.09
ų
Cell a
7.4025
Å
Cell b
7.4025
Å
Cell c
11.1405
Å
α angle
59.96
°
β angle
120.04
°
γ angle
120.10
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr11Y
Pr
11.00 · 91.7%
Y
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0132
eV/atom
Formation energy
0.0120
eV/atom
Corrected total energy
-58.9418
eV
Raw total energy
-58.9418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0090
eV
DOS at Fermi level
17.8700
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB11_69_spg1

Decomposition

PrY2 Pr

Computed at

2025-01-30 15:07:13

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: agm017384647).

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 agm017384647
data_agm017384647
_cell_length_a     7.40249
_cell_length_b     7.40249
_cell_length_c     11.14047
_cell_angle_alpha  59.96404
_cell_angle_beta   120.03596
_cell_angle_gamma  120.10222
_cell_volume       431.09339
_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 0.83290 0.66757 0.33205 1.00000
  Pr2 Pr 0.16710 0.33243 0.66795 1.00000
  Pr3 Pr 0.83289 0.16711 0.33296 1.00000
  Pr4 Pr 0.33257 0.66743 0.33201 1.00000
  Pr5 Pr 0.33243 0.16710 0.33205 1.00000
  Pr6 Pr 0.66757 0.83290 0.66795 1.00000
  Pr7 Pr 0.66743 0.33257 0.66799 1.00000
  Pr8 Pr 0.16711 0.83289 0.66704 1.00000
  Pr9 Pr 0.50000 0.50000 0.00000 1.00000
  Pr10 Pr 0.50000 0.00000 0.00000 1.00000
  Pr11 Pr 0.00000 0.50000 0.00000 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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