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Pr5SmDy6

Alexandria ALEX

Alex-ID: agm006118961 · Space group: Immm (#71)

Basic Information

Formula
Pr5SmDy6
Alex-ID
agm006118961
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
402.47
ų
Cell a
5.1477
Å
Cell b
10.1554
Å
Cell c
9.5759
Å
α angle
122.04
°
β angle
105.61
°
γ angle
89.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr5SmDy6
Pr
5.00 · 41.7%
Sm
1.00 · 8.3%
Dy
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0228
eV/atom
Formation energy
0.0198
eV/atom
Corrected total energy
-56.0282
eV
Raw total energy
-56.0282
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
16.2029
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr3SmDy4 Pr PrDy5

Computed at

2023-09-03 20:25:41.823548

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: agm006118961).

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 agm006118961
data_agm006118961
_cell_length_a     5.14768
_cell_length_b     10.15542
_cell_length_c     9.57589
_cell_angle_alpha  122.03547
_cell_angle_beta   105.61356
_cell_angle_gamma  89.96066
_cell_volume       402.47006
_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 0.66587 0.16587 0.33173 1.00000
  Pr2 Pr 0.33339 0.33339 0.66677 1.00000
  Pr3 Pr 0.00000 0.50000 0.00000 1.00000
  Pr4 Pr 0.66661 0.66661 0.33323 1.00000
  Pr5 Pr 0.33413 0.83413 0.66827 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.83360 0.58423 0.66718 1.00000
  Dy2 Dy 0.83358 0.08295 0.66718 1.00000
  Dy3 Dy 0.50001 0.75116 1.00000 1.00000
  Dy4 Dy 0.49999 0.24884 0.00000 1.00000
  Dy5 Dy 0.16642 0.91705 0.33282 1.00000
  Dy6 Dy 0.16640 0.41577 0.33282 1.00000
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