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PrDy6Y2Er3

Alexandria ALEX

Alex-ID: agm017378388 · Space group: P-31m (#162)

Basic Information

Formula
PrDy6Y2Er3
Alex-ID
agm017378388
Elements
4
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
379.90
ų
Cell a
6.1792
Å
Cell b
6.1792
Å
Cell c
11.4890
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrDy6Y2Er3
Pr
1.00 · 8.3%
Dy
6.00 · 50.0%
Y
2.00 · 16.7%
Er
3.00 · 25.0%

Energy & Stability

Energy above hull
0.0118
eV/atom
Formation energy
0.0070
eV/atom
Corrected total energy
-58.9372
eV
Raw total energy
-58.9372
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0024
eV
DOS at Fermi level
15.3589
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3D6_48_spg12

Decomposition

Dy5Er4 Dy7Er2 PrY2

Computed at

2025-03-07 21:08:49

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: agm017378388).

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 agm017378388
data_agm017378388
_cell_length_a     6.17919
_cell_length_b     6.17919
_cell_length_c     11.48896
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       379.90389
_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 0.00000 0.00000 1.00000
  Dy1 Dy 0.33371 0.00000 0.25307 1.00000
  Dy2 Dy 0.33371 0.33371 0.74693 1.00000
  Dy3 Dy 0.66629 0.00000 0.74693 1.00000
  Dy4 Dy 0.00000 0.33371 0.25307 1.00000
  Dy5 Dy 0.66629 0.66629 0.25307 1.00000
  Dy6 Dy 0.00000 0.66629 0.74693 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
  Er1 Er 0.66667 0.33333 0.50000 1.00000
  Er2 Er 0.33333 0.66667 0.50000 1.00000
  Er3 Er 0.00000 0.00000 0.50000 1.00000
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