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Pr5DyY4

Alexandria ALEX

Alex-ID: agm006029232 · Space group: C2/m (#12)

Basic Information

Formula
Pr5DyY4
Alex-ID
agm006029232
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.37
ų
Cell a
3.6442
Å
Cell b
10.3062
Å
Cell c
9.6080
Å
α angle
105.85
°
β angle
100.89
°
γ angle
89.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5DyY4
Pr
5.00 · 50.0%
Dy
1.00 · 10.0%
Y
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0223
eV/atom
Formation energy
0.0162
eV/atom
Corrected total energy
-54.2138
eV
Raw total energy
-54.2138
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0214
eV
DOS at Fermi level
13.4605
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_152_spg12

Decomposition

PrDyY Pr PrY2

Computed at

2023-10-19 14:16:06

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: agm006029232).

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 agm006029232
data_agm006029232
_cell_length_a     3.64420
_cell_length_b     10.30621
_cell_length_c     9.60796
_cell_angle_alpha  105.85433
_cell_angle_beta   100.89292
_cell_angle_gamma  89.96746
_cell_volume       340.37416
_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 0.70049 0.60065 0.40031 1.00000
  Pr2 Pr 0.10005 0.80491 0.19893 1.00000
  Pr3 Pr 0.89995 0.19509 0.80107 1.00000
  Pr4 Pr 0.50000 0.50000 0.00000 1.00000
  Pr5 Pr 0.29951 0.39935 0.59969 1.00000
  Dy1 Dy 0.50000 0.00000 0.00000 1.00000
  Y1 Y 0.69932 0.09964 0.39854 1.00000
  Y2 Y 0.10079 0.29604 0.20067 1.00000
  Y3 Y 0.30068 0.90036 0.60146 1.00000
  Y4 Y 0.89921 0.70396 0.79933 1.00000
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