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Pm5(DyY)3

Alexandria ALEX

Alex-ID: agm008366259 · Space group: P1 (#1)

Basic Information

Formula
Pm5(DyY)3
Alex-ID
agm008366259
Elements
3
Sites
11
Space group
P1 (#1)
Crystal system
triclinic
Volume
362.72
ų
Cell a
6.2274
Å
Cell b
8.0547
Å
Cell c
8.0526
Å
α angle
107.42
°
β angle
104.97
°
γ angle
97.51
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5(DyY)3
Pm
5.00 · 45.5%
Dy
3.00 · 27.3%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.0234
eV/atom
Formation energy
0.0168
eV/atom
Corrected total energy
-56.7691
eV
Raw total energy
-56.7691
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
15.8011
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B3C5_86_spg1

Decomposition

Pm5Y Pm3Dy5 PmY2

Computed at

2024-05-17 05:56:11.390162

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: agm008366259).

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 agm008366259
data_agm008366259
_cell_length_a     6.22744
_cell_length_b     8.05467
_cell_length_c     8.05260
_cell_angle_alpha  107.41627
_cell_angle_beta   104.96718
_cell_angle_gamma  97.50881
_cell_volume       362.72426
_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 0.90946 0.36308 0.72696 1.00000
  Pm2 Pm 0.27273 0.63612 0.18286 1.00000
  Pm3 Pm 0.81758 0.54512 0.36335 1.00000
  Pm4 Pm 0.63568 0.90904 0.63611 1.00000
  Pm5 Pm 0.72755 0.72696 0.00040 1.00000
  Dy1 Dy 0.36371 0.45254 0.54558 1.00000
  Dy2 Dy 0.45447 0.27116 0.90743 1.00000
  Dy3 Dy 0.09116 0.00269 0.45539 1.00000
  Y1 Y 0.18240 0.81995 0.81792 1.00000
  Y2 Y 0.54539 0.09075 0.27260 1.00000
  Y3 Y 0.99986 0.18258 0.09140 1.00000
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