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Pr3Dy(Y3Er)2

Alexandria ALEX

Alex-ID: agm024136038 · Space group: P-31m (#162)

Basic Information

Formula
Pr3Dy(Y3Er)2
Alex-ID
agm024136038
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
392.68
ų
Cell a
6.2530
Å
Cell b
6.2530
Å
Cell c
11.5963
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr3Dy(Y3Er)2
Pr
3.00 · 25.0%
Dy
1.00 · 8.3%
Y
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0112
eV/atom
Formation energy
0.0032
eV/atom
Corrected total energy
-66.8216
eV
Raw total energy
-66.8216
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0118
eV
DOS at Fermi level
16.2787
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_387_spg12

Decomposition

Dy5Er4 PrDyY PrY2 YEr5

Computed at

2025-03-09 09:36:07

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: agm024136038).

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 agm024136038
data_agm024136038
_cell_length_a     6.25304
_cell_length_b     6.25304
_cell_length_c     11.59634
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       392.67608
_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 0.66667 0.33333 0.50000 1.00000
  Pr2 Pr 0.33333 0.66667 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.33355 0.00000 0.24579 1.00000
  Y2 Y 0.33355 0.33355 0.75421 1.00000
  Y3 Y 0.66645 0.00000 0.75421 1.00000
  Y4 Y 0.00000 0.33355 0.24579 1.00000
  Y5 Y 0.66645 0.66645 0.24579 1.00000
  Y6 Y 0.00000 0.66645 0.75421 1.00000
  Er1 Er 0.33333 0.66667 0.00000 1.00000
  Er2 Er 0.66667 0.33333 0.00000 1.00000
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