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Pr3Dy6Y

Alexandria ALEX

Alex-ID: agm005966430 · Space group: C2/m (#12)

Basic Information

Formula
Pr3Dy6Y
Alex-ID
agm005966430
Elements
3
Sites
10
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
340.40
ų
Cell a
6.6163
Å
Cell b
9.8090
Å
Cell c
6.6829
Å
α angle
111.89
°
β angle
119.67
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy6Y
Pr
3.00 · 30.0%
Dy
6.00 · 60.0%
Y
1.00 · 10.0%

Energy & Stability

Energy above hull
0.2290
eV/atom
Formation energy
0.2251
eV/atom
Corrected total energy
-46.1868
eV
Raw total energy
-46.1868
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0101
eV
DOS at Fermi level
18.4909
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C6_277_spg12

Decomposition

PrDyY PrDy5 Pr

Computed at

2023-09-23 13:48:51

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: agm005966430).

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 agm005966430
data_agm005966430
_cell_length_a     6.61626
_cell_length_b     9.80898
_cell_length_c     6.68291
_cell_angle_alpha  111.88902
_cell_angle_beta   119.67063
_cell_angle_gamma  90.00000
_cell_volume       340.39526
_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 0.92812 0.29827 0.85625 1.00000
  Pr2 Pr 0.07188 0.70173 0.14375 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.44036 0.31346 0.37052 1.00000
  Dy2 Dy 0.06985 0.68654 0.62948 1.00000
  Dy3 Dy 0.55964 0.68654 0.62948 1.00000
  Dy4 Dy 0.93015 0.31346 0.37052 1.00000
  Dy5 Dy 0.36536 0.07870 0.73072 1.00000
  Dy6 Dy 0.63464 0.92130 0.26928 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
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