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Pr3Dy4Y5

Alexandria ALEX

Alex-ID: agm005694670 · Space group: P-1 (#2)

Basic Information

Formula
Pr3Dy4Y5
Alex-ID
agm005694670
Elements
3
Sites
12
Space group
P-1 (#2)
Crystal system
triclinic
Volume
394.51
ų
Cell a
7.1922
Å
Cell b
15.6479
Å
Cell c
17.9392
Å
α angle
160.12
°
β angle
45.69
°
γ angle
143.31
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy4Y5
Pr
3.00 · 25.0%
Dy
4.00 · 33.3%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0267
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-64.8419
eV
Raw total energy
-64.8419
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0174
eV
DOS at Fermi level
16.9099
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4C5_129_spg2

Decomposition

Dy5Y PrDy5 PrY2

Computed at

2023-06-29 14:25:26.957829

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: agm005694670).

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 agm005694670
data_agm005694670
_cell_length_a     7.19218
_cell_length_b     15.64787
_cell_length_c     17.93925
_cell_angle_alpha  160.12418
_cell_angle_beta   45.69087
_cell_angle_gamma  143.30689
_cell_volume       394.50992
_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 0.58572 0.16903 0.33405 1.00000
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Pr3 Pr 0.41428 0.83097 0.66595 1.00000
  Dy1 Dy 0.91796 0.83385 0.66622 1.00000
  Dy2 Dy 0.83503 0.66698 0.83374 1.00000
  Dy3 Dy 0.16497 0.33302 0.16626 1.00000
  Dy4 Dy 0.08204 0.16615 0.33378 1.00000
  Y1 Y 0.33343 0.66784 0.83319 1.00000
  Y2 Y 0.50000 0.00000 0.50000 1.00000
  Y3 Y 0.74702 0.50073 0.00082 1.00000
  Y4 Y 0.25298 0.49927 0.99918 1.00000
  Y5 Y 0.66657 0.33216 0.16681 1.00000
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