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PrDy6Y2Er3

Alexandria ALEX

Alex-ID: agm004633554 · Space group: C2/m (#12)

Basic Information

Formula
PrDy6Y2Er3
Alex-ID
agm004633554
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
380.11
ų
Cell a
6.1488
Å
Cell b
6.1488
Å
Cell c
11.7812
Å
α angle
94.97
°
β angle
94.97
°
γ angle
119.95
°

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
0.0258
eV/atom
Formation energy
0.0210
eV/atom
Corrected total energy
-58.7693
eV
Raw total energy
-58.7693
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0180
eV
DOS at Fermi level
15.8806
Total magnetisation
0.0015
μB

Additional Information

Prototype ID

AB2C3D6_178_spg12

Decomposition

Dy5Er4 Dy7Er2 PrY2

Computed at

2023-03-27 06:14:25.227822

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: agm004633554).

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 agm004633554
data_agm004633554
_cell_length_a     6.14876
_cell_length_b     6.14876
_cell_length_c     11.78124
_cell_angle_alpha  94.96637
_cell_angle_beta   94.96637
_cell_angle_gamma  119.95106
_cell_volume       380.11197
_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 0.91477 0.58132 0.74649 1.00000
  Dy2 Dy 0.75157 0.75157 0.25342 1.00000
  Dy3 Dy 0.08523 0.41868 0.25351 1.00000
  Dy4 Dy 0.58132 0.91477 0.74649 1.00000
  Dy5 Dy 0.24843 0.24843 0.74658 1.00000
  Dy6 Dy 0.41868 0.08523 0.25351 1.00000
  Y1 Y 0.33335 0.66665 0.00000 1.00000
  Y2 Y 0.66665 0.33335 0.00000 1.00000
  Er1 Er 0.16707 0.83293 0.50000 1.00000
  Er2 Er 0.83293 0.16707 0.50000 1.00000
  Er3 Er 0.50000 0.50000 0.50000 1.00000
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