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Pm12PrDy5

Alexandria ALEX

Alex-ID: agm006074656 · Space group: C2/m (#12)

Basic Information

Formula
Pm12PrDy5
Alex-ID
agm006074656
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
605.31
ų
Cell a
12.1749
Å
Cell b
10.4783
Å
Cell c
5.8296
Å
α angle
90.01
°
β angle
90.01
°
γ angle
54.48
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12PrDy5
Pm
12.00 · 66.7%
Pr
1.00 · 5.6%
Dy
5.00 · 27.8%

Energy & Stability

Energy above hull
0.0879
eV/atom
Formation energy
0.0845
eV/atom
Corrected total energy
-83.2898
eV
Raw total energy
-83.2898
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0070
eV
DOS at Fermi level
26.8074
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C12_43_spg12

Decomposition

Pm3Dy5 Pm3PrDy4 Pm

Computed at

2023-08-11 18:13:22.034816

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: agm006074656).

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 agm006074656
data_agm006074656
_cell_length_a     12.17486
_cell_length_b     10.47828
_cell_length_c     5.82959
_cell_angle_alpha  90.00520
_cell_angle_beta   90.00894
_cell_angle_gamma  54.48212
_cell_volume       605.31488
_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 0.79782 0.00000 0.54467 1.00000
  Pm2 Pm 0.20219 0.00000 0.45533 1.00000
  Pm3 Pm 0.69640 0.00000 0.04326 1.00000
  Pm4 Pm 0.30361 0.00000 0.95674 1.00000
  Pm5 Pm 0.33010 0.64135 0.00500 1.00000
  Pm6 Pm 0.02856 0.64135 0.99500 1.00000
  Pm7 Pm 0.97145 0.35866 0.00500 1.00000
  Pm8 Pm 0.66990 0.35866 0.99500 1.00000
  Pm9 Pm 0.47093 0.35882 0.49495 1.00000
  Pm10 Pm 0.82975 0.64119 0.49496 1.00000
  Pm11 Pm 0.17026 0.35882 0.50504 1.00000
  Pm12 Pm 0.52908 0.64119 0.50504 1.00000
  Pr1 Pr 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.13773 0.72454 0.50000 1.00000
  Dy3 Dy 0.86227 0.27547 0.50000 1.00000
  Dy4 Dy 0.63710 0.72582 0.00000 1.00000
  Dy5 Dy 0.36291 0.27419 0.00000 1.00000
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