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Pm8PrDy5

Alexandria ALEX

Alex-ID: agm006113346 · Space group: I-4 (#82)

Basic Information

Formula
Pm8PrDy5
Alex-ID
agm006113346
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
481.88
ų
Cell a
8.5653
Å
Cell b
8.5650
Å
Cell c
8.5653
Å
α angle
111.55
°
β angle
105.39
°
γ angle
111.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm8PrDy5
Pm
8.00 · 57.1%
Pr
1.00 · 7.1%
Dy
5.00 · 35.7%

Energy & Stability

Energy above hull
0.2419
eV/atom
Formation energy
0.2375
eV/atom
Corrected total energy
-62.4830
eV
Raw total energy
-62.4830
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
20.9541
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_5_spg82

Decomposition

Pm3Dy5 Pm3PrDy4 Pm

Computed at

2023-08-11 06:03:57.129044

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: agm006113346).

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 agm006113346
data_agm006113346
_cell_length_a     8.56526
_cell_length_b     8.56501
_cell_length_c     8.56525
_cell_angle_alpha  111.54836
_cell_angle_beta   105.39432
_cell_angle_gamma  111.54763
_cell_volume       481.88347
_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
  Pm1 Pm 0.16567 0.73513 0.07504 1.00000
  Pm2 Pm 0.92495 0.09063 0.66009 1.00000
  Pm3 Pm 0.72301 0.25457 0.32778 1.00000
  Pm4 Pm 0.67222 0.39523 0.92679 1.00000
  Pm5 Pm 0.53156 0.60477 0.27699 1.00000
  Pm6 Pm 0.56946 0.90937 0.83432 1.00000
  Pm7 Pm 0.33992 0.26487 0.43055 1.00000
  Pm8 Pm 0.07322 0.74543 0.46844 1.00000
  Pr1 Pr 0.25000 0.50000 0.75000 1.00000
  Dy1 Dy 0.03735 0.31548 0.13341 1.00000
  Dy2 Dy 0.86659 0.90394 0.18207 1.00000
  Dy3 Dy 0.81793 0.68452 0.72187 1.00000
  Dy4 Dy 0.50000 0.00000 0.50000 1.00000
  Dy5 Dy 0.27813 0.09606 0.96265 1.00000
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