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Pm5Dy4

Alexandria ALEX

Alex-ID: agm056567339 · Space group: P-1 (#2)

Basic Information

Formula
Pm5Dy4
Alex-ID
agm056567339
Elements
2
Sites
18
Space group
P-1 (#2)
Crystal system
triclinic
Volume
596.41
ų
Cell a
6.2833
Å
Cell b
8.9533
Å
Cell c
10.9057
Å
α angle
101.72
°
β angle
90.01
°
γ angle
96.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy4
Pm
10.00 · 55.6%
Dy
8.00 · 44.4%

Energy & Stability

Energy above hull
0.0059
eV/atom
Formation energy
0.0017
eV/atom
Corrected total energy
-84.3061
eV
Raw total energy
-84.3061
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
23.6498
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A4B5_816_spg2

Decomposition

Pm3Dy5 Pm

Computed at

2024-12-23 08:14:20

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: agm056567339).

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 agm056567339
data_agm056567339
_cell_length_a     6.28332
_cell_length_b     8.95327
_cell_length_c     10.90575
_cell_angle_alpha  101.71600
_cell_angle_beta   90.00917
_cell_angle_gamma  96.73367
_cell_volume       596.40936
_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 0.25174 0.99957 0.75097 1.00000
  Pm2 Pm 0.74826 0.00043 0.24903 1.00000
  Pm3 Pm 0.14071 0.33515 0.64041 1.00000
  Pm4 Pm 0.13981 0.33477 0.30479 1.00000
  Pm5 Pm 0.74883 0.00207 0.58397 1.00000
  Pm6 Pm 0.24968 0.99740 0.08212 1.00000
  Pm7 Pm 0.25117 0.99793 0.41603 1.00000
  Pm8 Pm 0.75032 0.00260 0.91788 1.00000
  Pm9 Pm 0.85929 0.66485 0.35959 1.00000
  Pm10 Pm 0.86019 0.66523 0.69521 1.00000
  Dy1 Dy 0.36148 0.66562 0.52779 1.00000
  Dy2 Dy 0.86082 0.66448 0.02732 1.00000
  Dy3 Dy 0.63914 0.33570 0.80798 1.00000
  Dy4 Dy 0.63825 0.33509 0.13749 1.00000
  Dy5 Dy 0.36175 0.66491 0.86251 1.00000
  Dy6 Dy 0.36086 0.66430 0.19202 1.00000
  Dy7 Dy 0.13918 0.33552 0.97268 1.00000
  Dy8 Dy 0.63852 0.33438 0.47221 1.00000
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