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PmDy5

Alexandria ALEX

Alex-ID: agm017237498 · Space group: C2/c (#15)

Basic Information

Formula
PmDy5
Alex-ID
agm017237498
Elements
2
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
382.36
ų
Cell a
9.4193
Å
Cell b
9.4193
Å
Cell c
6.1631
Å
α angle
89.97
°
β angle
90.03
°
γ angle
135.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy5
Pm
2.00 · 16.7%
Dy
10.00 · 83.3%

Energy & Stability

Energy above hull
0.0209
eV/atom
Formation energy
0.0174
eV/atom
Corrected total energy
-55.3300
eV
Raw total energy
-55.3300
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
15.7060
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_1792_spg15

Decomposition

Pm2Dy7 PmDy8

Computed at

2025-04-15 07:45:48

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: agm017237498).

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 agm017237498
data_agm017237498
_cell_length_a     9.41928
_cell_length_b     9.41928
_cell_length_c     6.16314
_cell_angle_alpha  89.97490
_cell_angle_beta   90.02510
_cell_angle_gamma  135.63295
_cell_volume       382.35895
_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 0.87455 0.87455 0.25000 1.00000
  Pm2 Pm 0.12545 0.12545 0.75000 1.00000
  Dy1 Dy 0.45751 0.79196 0.08287 1.00000
  Dy2 Dy 0.20804 0.54249 0.58287 1.00000
  Dy3 Dy 0.79196 0.45751 0.41713 1.00000
  Dy4 Dy 0.54249 0.20804 0.91713 1.00000
  Dy5 Dy 0.62428 0.62428 0.75000 1.00000
  Dy6 Dy 0.37572 0.37572 0.25000 1.00000
  Dy7 Dy 0.70708 0.04234 0.58390 1.00000
  Dy8 Dy 0.04234 0.70708 0.91610 1.00000
  Dy9 Dy 0.95766 0.29292 0.08390 1.00000
  Dy10 Dy 0.29292 0.95766 0.41610 1.00000
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