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Pr(Dy2Y)4

Alexandria ALEX

Alex-ID: agm006046038 · Space group: R-3m (#166)

Alexandria Database API

Basic Information

Formula
Pr(Dy2Y)4
Alex-ID
agm006046038
Elements
3
Sites
13
Space group
R-3m (#166)
Crystal system
trigonal
Volume
421.52
ų
Cell a
7.3396
Å
Cell b
7.3395
Å
Cell c
9.9797
Å
α angle
90.00
°
β angle
111.58
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr(Dy2Y)4
Pr
1.00 · 7.7%
Dy
8.00 · 61.5%
Y
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1955
eV/atom
Formation energy
0.1918
eV/atom
Corrected total energy
-64.9731
eV
Raw total energy
-64.9730
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.1677
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_115_spg166

Decomposition

Dy5Y Pr2DyY6 PrY2

Computed at

2023-08-30 22:40:05.051581

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: agm006046038).

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 agm006046038
data_agm006046038
_cell_length_a     7.33957
_cell_length_b     7.33952
_cell_length_c     9.97974
_cell_angle_alpha  89.99973
_cell_angle_beta   111.57631
_cell_angle_gamma  119.99941
_cell_volume       421.51892
_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 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.56316 0.78158 0.34475 1.00000
  Dy2 Dy 0.43684 0.21842 0.65525 1.00000
  Dy3 Dy 0.49892 0.24947 0.30618 1.00000
  Dy4 Dy 0.94329 0.19275 0.69382 1.00000
  Dy5 Dy 0.50108 0.75053 0.69382 1.00000
  Dy6 Dy 0.94329 0.75054 0.69382 1.00000
  Dy7 Dy 0.05671 0.24946 0.30618 1.00000
  Dy8 Dy 0.05671 0.80725 0.30618 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.50000 0.50000 0.00000 1.00000
  Y4 Y 0.50000 0.00000 0.00000 1.00000
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