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Pr(DyY2)2

Alexandria ALEX

Alex-ID: agm015322326 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Pr(DyY2)2
Alex-ID
agm015322326
Elements
3
Sites
7
Space group
R3m (#160)
Crystal system
trigonal
Volume
231.06
ų
Cell a
19.9756
Å
Cell b
19.9756
Å
Cell c
19.9756
Å
α angle
10.53
°
β angle
10.53
°
γ angle
10.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(DyY2)2
Pr
1.00 · 14.3%
Dy
2.00 · 28.6%
Y
4.00 · 57.1%

Energy & Stability

Energy above hull
0.0319
eV/atom
Formation energy
0.0261
eV/atom
Corrected total energy
-39.6609
eV
Raw total energy
-39.6609
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0248
eV
DOS at Fermi level
13.0661
Total magnetisation
0.4331
μB

Additional Information

Prototype ID

AB2C4_847_spg8

Decomposition

Dy5Y Pr2DyY6 DyY5

Computed at

2025-04-19 17:28:29

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: agm015322326).

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 agm015322326
data_agm015322326
_cell_length_a     19.97564
_cell_length_b     19.97564
_cell_length_c     19.97564
_cell_angle_alpha  10.52702
_cell_angle_beta   10.52702
_cell_angle_gamma  10.52702
_cell_volume       231.06081
_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 0.95202 0.95202 0.95202 1.00000
  Dy1 Dy 0.14179 0.14179 0.14179 1.00000
  Dy2 Dy 0.04770 0.04770 0.04770 1.00000
  Y1 Y 0.85542 0.85542 0.85542 1.00000
  Y2 Y 0.33386 0.33386 0.33386 1.00000
  Y3 Y 0.76196 0.76196 0.76196 1.00000
  Y4 Y 0.23595 0.23595 0.23595 1.00000
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