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Pr9EuDy2

Alexandria ALEX

Alex-ID: agm101970672 · Space group: P6/mmm (#191)

Basic Information

Formula
Pr9EuDy2
Alex-ID
agm101970672
Elements
3
Sites
12
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
433.45
ų
Cell a
11.7096
Å
Cell b
11.7096
Å
Cell c
3.6491
Å
α angle
90.00
°
β angle
90.00
°
γ angle
119.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr9EuDy2
Pr
9.00 · 75.0%
Eu
1.00 · 8.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0273
eV/atom
Formation energy
0.0267
eV/atom
Corrected total energy
-62.2174
eV
Raw total energy
-62.2174
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
20.0149
Total magnetisation
7.6701
μB

Additional Information

Prototype ID

AB2C9_210_spg65

Decomposition

Pr Eu PrDy5

Computed at

2025-05-21 00:17:29

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: agm101970672).

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 agm101970672
data_agm101970672
_cell_length_a     11.70963
_cell_length_b     11.70963
_cell_length_c     3.64914
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  119.97018
_cell_volume       433.44916
_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 0.67899 0.32101 0.00000 1.00000
  Pr2 Pr 0.50000 0.00000 0.50000 1.00000
  Pr3 Pr 0.00000 0.00000 0.50000 1.00000
  Pr4 Pr 0.67914 0.85818 0.00000 1.00000
  Pr5 Pr 0.32101 0.67899 0.00000 1.00000
  Pr6 Pr 0.85818 0.67914 0.00000 1.00000
  Pr7 Pr 0.32086 0.14182 0.00000 1.00000
  Pr8 Pr 0.00000 0.50000 0.50000 1.00000
  Pr9 Pr 0.14182 0.32086 0.00000 1.00000
  Eu1 Eu 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.83328 0.16672 0.50000 1.00000
  Dy2 Dy 0.16672 0.83328 0.50000 1.00000
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