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Pr6SmDy5

Alexandria ALEX

Alex-ID: agm006118957 · Space group: Immm (#71)

Basic Information

Formula
Pr6SmDy5
Alex-ID
agm006118957
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
407.37
ų
Cell a
5.1728
Å
Cell b
10.1873
Å
Cell c
9.6115
Å
α angle
122.00
°
β angle
105.60
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6SmDy5
Pr
6.00 · 50.0%
Sm
1.00 · 8.3%
Dy
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0216
eV/atom
Formation energy
0.0189
eV/atom
Corrected total energy
-56.2191
eV
Raw total energy
-56.2191
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
16.2276
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_50_spg71

Decomposition

Pr3SmDy4 Pr PrDy5

Computed at

2023-09-18 10:00:30.738560

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: agm006118957).

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 agm006118957
data_agm006118957
_cell_length_a     5.17280
_cell_length_b     10.18733
_cell_length_c     9.61149
_cell_angle_alpha  122.00056
_cell_angle_beta   105.59862
_cell_angle_gamma  90.00139
_cell_volume       407.36528
_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 0.83318 0.58238 0.66629 1.00000
  Pr2 Pr 0.83318 0.08392 0.66630 1.00000
  Pr3 Pr 0.50000 0.74867 0.99999 1.00000
  Pr4 Pr 0.50000 0.25133 0.00001 1.00000
  Pr5 Pr 0.16682 0.91608 0.33370 1.00000
  Pr6 Pr 0.16682 0.41762 0.33371 1.00000
  Sm1 Sm 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.66703 0.16702 0.33405 1.00000
  Dy2 Dy 0.33308 0.33310 0.66619 1.00000
  Dy3 Dy 0.00000 0.50000 0.00000 1.00000
  Dy4 Dy 0.66692 0.66690 0.33381 1.00000
  Dy5 Dy 0.33297 0.83298 0.66595 1.00000
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