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Pm5Pr3Dy

Alexandria ALEX

Alex-ID: agm003565152 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Pr3Dy
Alex-ID
agm003565152
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
672.10
ų
Cell a
10.2728
Å
Cell b
10.2728
Å
Cell c
12.4951
Å
α angle
48.13
°
β angle
48.13
°
γ angle
48.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Pr3Dy
Pm
10.00 · 55.6%
Pr
6.00 · 33.3%
Dy
2.00 · 11.1%

Energy & Stability

Energy above hull
0.3836
eV/atom
Formation energy
0.3799
eV/atom
Corrected total energy
-78.5783
eV
Raw total energy
-78.5783
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0213
eV
DOS at Fermi level
25.5434
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_226_spg12

Decomposition

Pm3PrDy4 Pm2Pr Pr

Computed at

2022-03-25 04:53:27.385283

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: agm003565152).

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 agm003565152
data_agm003565152
_cell_length_a     10.27277
_cell_length_b     10.27277
_cell_length_c     12.49508
_cell_angle_alpha  48.13057
_cell_angle_beta   48.13057
_cell_angle_gamma  48.40396
_cell_volume       672.10412
_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 0.90788 0.51926 0.34819 1.00000
  Pm2 Pm 0.31800 0.68200 0.00000 1.00000
  Pm3 Pm 0.84382 0.84382 0.96356 1.00000
  Pm4 Pm 0.55831 0.55831 0.30440 1.00000
  Pm5 Pm 0.44169 0.44169 0.69560 1.00000
  Pm6 Pm 0.15618 0.15618 0.03644 1.00000
  Pm7 Pm 0.51926 0.90788 0.34819 1.00000
  Pm8 Pm 0.68200 0.31800 0.00000 1.00000
  Pm9 Pm 0.09212 0.48074 0.65181 1.00000
  Pm10 Pm 0.48074 0.09212 0.65181 1.00000
  Pr1 Pr 0.70690 0.70690 0.89414 1.00000
  Pr2 Pr 0.63759 0.63759 0.66904 1.00000
  Pr3 Pr 0.00000 0.00000 0.00000 1.00000
  Pr4 Pr 0.00000 0.00000 0.50000 1.00000
  Pr5 Pr 0.29310 0.29310 0.10586 1.00000
  Pr6 Pr 0.36241 0.36241 0.33096 1.00000
  Dy1 Dy 0.11298 0.11298 0.64711 1.00000
  Dy2 Dy 0.88702 0.88702 0.35289 1.00000
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