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PmDy7Y3

Alexandria ALEX

Alex-ID: agm005962950 · Space group: P2/m (#10)

Basic Information

Formula
PmDy7Y3
Alex-ID
agm005962950
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
361.11
ų
Cell a
5.5542
Å
Cell b
9.9106
Å
Cell c
8.9343
Å
α angle
105.83
°
β angle
128.43
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy7Y3
Pm
1.00 · 9.1%
Dy
7.00 · 63.6%
Y
3.00 · 27.3%

Energy & Stability

Energy above hull
0.1545
eV/atom
Formation energy
0.1505
eV/atom
Corrected total energy
-54.7100
eV
Raw total energy
-54.7100
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
17.6375
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB3C7_250_spg10

Decomposition

PmDy8 Pm2DyY6 Dy5Y

Computed at

2023-08-12 23:06:05.921043

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: agm005962950).

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 agm005962950
data_agm005962950
_cell_length_a     5.55419
_cell_length_b     9.91064
_cell_length_c     8.93429
_cell_angle_alpha  105.83439
_cell_angle_beta   128.43387
_cell_angle_gamma  89.99981
_cell_volume       361.10809
_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 0.91916 0.83122 0.91908 1.00000
  Dy2 Dy 0.85314 0.70828 0.35311 1.00000
  Dy3 Dy 0.67650 0.35725 0.17658 1.00000
  Dy4 Dy 0.32350 0.64275 0.82342 1.00000
  Dy5 Dy 0.50000 0.00000 0.50000 1.00000
  Dy6 Dy 0.14686 0.29172 0.64689 1.00000
  Dy7 Dy 0.08084 0.16878 0.08092 1.00000
  Y1 Y 0.27782 0.99869 0.77798 1.00000
  Y2 Y 0.00000 0.50000 0.00000 1.00000
  Y3 Y 0.72218 0.00131 0.22202 1.00000
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