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Pr16Dy7Y6

Alexandria ALEX

Alex-ID: agm005716640 · Space group: Fm-3m (#225)

Alexandria Database API

Basic Information

Formula
Pr16Dy7Y6
Alex-ID
agm005716640
Elements
3
Sites
29
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
1,044.47
ų
Cell a
11.3886
Å
Cell b
11.3886
Å
Cell c
11.3886
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr16Dy7Y6
Pr
16.00 · 55.2%
Dy
7.00 · 24.1%
Y
6.00 · 20.7%

Energy & Stability

Energy above hull
0.2003
eV/atom
Formation energy
0.1960
eV/atom
Corrected total energy
-141.8628
eV
Raw total energy
-141.8628
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
41.5599
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A6B7C16_1_spg225

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-07-01 05:55:09.927257

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: agm005716640).

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 agm005716640
data_agm005716640
_cell_length_a     11.38860
_cell_length_b     11.38860
_cell_length_c     11.38860
_cell_angle_alpha  60.00000
_cell_angle_beta   59.99999
_cell_angle_gamma  60.00000
_cell_volume       1044.46898
_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 0.87552 0.87552 0.37344 1.00000
  Pr2 Pr 0.87552 0.87552 0.87552 1.00000
  Pr3 Pr 0.87552 0.37344 0.87552 1.00000
  Pr4 Pr 0.37344 0.87552 0.87552 1.00000
  Pr5 Pr 0.12448 0.12448 0.12448 1.00000
  Pr6 Pr 0.12448 0.12448 0.62656 1.00000
  Pr7 Pr 0.12448 0.62656 0.12448 1.00000
  Pr8 Pr 0.62656 0.12448 0.12448 1.00000
  Pr9 Pr 0.65013 0.65013 0.04961 1.00000
  Pr10 Pr 0.65013 0.65013 0.65013 1.00000
  Pr11 Pr 0.65013 0.04961 0.65013 1.00000
  Pr12 Pr 0.04961 0.65013 0.65013 1.00000
  Pr13 Pr 0.34987 0.34987 0.34987 1.00000
  Pr14 Pr 0.34987 0.34987 0.95039 1.00000
  Pr15 Pr 0.34987 0.95039 0.34987 1.00000
  Pr16 Pr 0.95039 0.34987 0.34987 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Dy2 Dy 0.50000 0.00000 0.50000 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.00000 0.50000 0.50000 1.00000
  Dy5 Dy 0.50000 0.00000 0.00000 1.00000
  Dy6 Dy 0.00000 0.00000 0.50000 1.00000
  Dy7 Dy 0.50000 0.50000 0.00000 1.00000
  Y1 Y 0.26819 0.73181 0.26819 1.00000
  Y2 Y 0.73181 0.26819 0.73181 1.00000
  Y3 Y 0.73181 0.26819 0.26819 1.00000
  Y4 Y 0.26819 0.73181 0.73181 1.00000
  Y5 Y 0.73181 0.73181 0.26819 1.00000
  Y6 Y 0.26819 0.26819 0.73181 1.00000
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