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Pr6DySn4

Alexandria ALEX

Alex-ID: agm003661734 · Space group: I-42m (#121)

Basic Information

Formula
Pr6DySn4
Alex-ID
agm003661734
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
398.28
ų
Cell a
8.3565
Å
Cell b
8.3565
Å
Cell c
8.3565
Å
α angle
86.31
°
β angle
122.16
°
γ angle
122.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pr6DySn4
Pr
6.00 · 54.5%
Dy
1.00 · 9.1%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.3102
eV/atom
Formation energy
-0.3579
eV/atom
Corrected total energy
-53.2560
eV
Raw total energy
-53.2560
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
11.6456
Total magnetisation
-0.0031
μB

Additional Information

Prototype ID

AB4C6_181_spg121

Decomposition

Pr3Dy2Sn3 Pr5Sn3 Pr

Computed at

2022-04-08 13:25:28.670920

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: agm003661734).

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 agm003661734
data_agm003661734
_cell_length_a     8.35648
_cell_length_b     8.35648
_cell_length_c     8.35648
_cell_angle_alpha  86.30587
_cell_angle_beta   122.15524
_cell_angle_gamma  122.15524
_cell_volume       398.28166
_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 0.82168 0.50331 1.00000
  Pr2 Pr 0.00000 0.50331 0.82168 1.00000
  Pr3 Pr 0.68163 0.17832 0.17832 1.00000
  Pr4 Pr 0.50000 0.00000 0.50000 1.00000
  Pr5 Pr 0.31837 0.49669 0.49669 1.00000
  Pr6 Pr 0.50000 0.50000 0.00000 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Sn1 Sn 1.00000 0.16703 0.63224 1.00000
  Sn2 Sn 0.53479 0.36776 0.36776 1.00000
  Sn3 Sn 1.00000 0.63224 0.16703 1.00000
  Sn4 Sn 0.46521 0.83297 0.83297 1.00000
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