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PrSmDy3Er

Alexandria ALEX

Alex-ID: agm019735308 · Space group: Cmcm (#63)

Basic Information

Formula
PrSmDy3Er
Alex-ID
agm019735308
Elements
4
Sites
12
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
388.48
ų
Cell a
9.5026
Å
Cell b
9.5026
Å
Cell c
11.6174
Å
α angle
90.00
°
β angle
90.00
°
γ angle
158.26
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PrSmDy3Er
Pr
2.00 · 16.7%
Sm
2.00 · 16.7%
Dy
6.00 · 50.0%
Er
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0065
eV/atom
Formation energy
0.0020
eV/atom
Corrected total energy
-55.7389
eV
Raw total energy
-55.7389
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0272
eV
DOS at Fermi level
14.4244
Total magnetisation
-0.0088
μB

Additional Information

Prototype ID

ABCD3_0_spg63

Decomposition

Pr3SmDy4 Sm2DyEr6 PrSm4 SmDy5

Computed at

2025-03-12 23:28:00

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: agm019735308).

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 agm019735308
data_agm019735308
_cell_length_a     9.50261
_cell_length_b     9.50261
_cell_length_c     11.61741
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  158.26469
_cell_volume       388.48256
_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
  Pr2 Pr 0.00000 0.00000 0.50000 1.00000
  Sm1 Sm 0.55714 0.44286 0.25000 1.00000
  Sm2 Sm 0.44286 0.55714 0.75000 1.00000
  Dy1 Dy 0.33137 0.66863 0.99960 1.00000
  Dy2 Dy 0.66863 0.33137 0.00040 1.00000
  Dy3 Dy 0.66863 0.33137 0.49960 1.00000
  Dy4 Dy 0.33137 0.66863 0.50040 1.00000
  Dy5 Dy 0.88634 0.11366 0.25000 1.00000
  Dy6 Dy 0.11366 0.88634 0.75000 1.00000
  Er1 Er 0.22342 0.77658 0.25000 1.00000
  Er2 Er 0.77658 0.22342 0.75000 1.00000
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