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PmDy5

Alexandria ALEX

Alex-ID: agm069704782 · Space group: Pmmm (#47)

Basic Information

Formula
PmDy5
Alex-ID
agm069704782
Elements
2
Sites
6
Space group
Pmmm (#47)
Crystal system
orthorhombic
Volume
191.17
ų
Cell a
3.5575
Å
Cell b
5.0336
Å
Cell c
10.6755
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy5
Pm
1.00 · 16.7%
Dy
5.00 · 83.3%

Energy & Stability

Energy above hull
0.0230
eV/atom
Formation energy
0.0195
eV/atom
Corrected total energy
-27.6524
eV
Raw total energy
-27.6524
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
7.4628
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_239_spg38

Decomposition

Pm2Dy7 PmDy8

Computed at

2025-04-15 02:18:32

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: agm069704782).

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 agm069704782
data_agm069704782
_cell_length_a     3.55748
_cell_length_b     5.03363
_cell_length_c     10.67547
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       191.16607
_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 0.50000 0.50000 0.50000 1.00000
  Dy1 Dy 0.00000 0.00000 0.33105 1.00000
  Dy2 Dy 0.00000 0.00000 0.66895 1.00000
  Dy3 Dy 0.50000 0.50000 0.83479 1.00000
  Dy4 Dy 0.50000 0.50000 0.16521 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
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