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PmPr3Dy8

Alexandria ALEX

Alex-ID: agm005960758 · Space group: I-42m (#121)

Basic Information

Formula
PmPr3Dy8
Alex-ID
agm005960758
Elements
3
Sites
12
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
436.93
ų
Cell a
8.4113
Å
Cell b
8.4113
Å
Cell c
8.4113
Å
α angle
94.95
°
β angle
117.19
°
γ angle
117.19
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmPr3Dy8
Pm
1.00 · 8.3%
Pr
3.00 · 25.0%
Dy
8.00 · 66.7%

Energy & Stability

Energy above hull
0.6156
eV/atom
Formation energy
0.6116
eV/atom
Corrected total energy
-48.5936
eV
Raw total energy
-48.5936
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0358
eV
DOS at Fermi level
17.6855
Total magnetisation
0.0002
μB

Additional Information

Prototype ID

AB3C8_331_spg121

Decomposition

PmPr3Dy4 PrDy5 Pm3PrDy4

Computed at

2023-09-12 09:38:47

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: agm005960758).

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 agm005960758
data_agm005960758
_cell_length_a     8.41126
_cell_length_b     8.41125
_cell_length_c     8.41126
_cell_angle_alpha  94.94658
_cell_angle_beta   117.18637
_cell_angle_gamma  117.18641
_cell_volume       436.92516
_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 0.00000 0.00000 0.00000 1.00000
  Pr1 Pr 0.50000 0.75000 0.25000 1.00000
  Pr2 Pr 0.50000 0.25000 0.75000 1.00000
  Pr3 Pr 0.00000 0.50000 0.50000 1.00000
  Dy1 Dy 0.49396 0.24087 0.24087 1.00000
  Dy2 Dy 0.50604 0.74692 0.74692 1.00000
  Dy3 Dy 1.00000 0.75913 0.25308 1.00000
  Dy4 Dy 0.00000 0.25308 0.75913 1.00000
  Dy5 Dy 0.25028 0.37258 0.37258 1.00000
  Dy6 Dy 0.74972 0.12230 0.12230 1.00000
  Dy7 Dy 0.00000 0.62742 0.87770 1.00000
  Dy8 Dy 0.00000 0.87770 0.62742 1.00000
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