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PrY11

Alexandria ALEX

Alex-ID: agm017882254 · Space group: Pm (#6)

Basic Information

Formula
PrY11
Alex-ID
agm017882254
Elements
2
Sites
12
Space group
Pm (#6)
Crystal system
monoclinic
Volume
391.84
ų
Cell a
8.8896
Å
Cell b
3.6210
Å
Cell c
12.5240
Å
α angle
90.00
°
β angle
103.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrY11
Pr
1.00 · 8.3%
Y
11.00 · 91.7%

Energy & Stability

Energy above hull
0.0074
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-75.8363
eV
Raw total energy
-75.8363
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0182
eV
DOS at Fermi level
17.9693
Total magnetisation
0.0023
μB

Additional Information

Prototype ID

AB11_5_spg191

Decomposition

PrY8 Y

Computed at

2025-01-22 02:39:32

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: agm017882254).

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 agm017882254
data_agm017882254
_cell_length_a     8.88957
_cell_length_b     3.62104
_cell_length_c     12.52400
_cell_angle_alpha  90.00000
_cell_angle_beta   103.59761
_cell_angle_gamma  90.00000
_cell_volume       391.84167
_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 0.33700 0.50000 0.26352 1.00000
  Y1 Y 0.33666 0.00000 0.01255 1.00000
  Y2 Y 0.00220 0.50000 0.37616 1.00000
  Y3 Y 0.67111 0.00000 0.23695 1.00000
  Y4 Y 0.67041 0.50000 0.48792 1.00000
  Y5 Y 0.33833 0.00000 0.51655 1.00000
  Y6 Y 0.33697 0.50000 0.76417 1.00000
  Y7 Y 0.66687 0.50000 0.98506 1.00000
  Y8 Y 0.00325 0.00000 0.62579 1.00000
  Y9 Y 0.99685 0.00000 0.12351 1.00000
  Y10 Y 0.66892 0.00000 0.73653 1.00000
  Y11 Y 0.00174 0.50000 0.87471 1.00000
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