Navigation

HEAS Data Platform · Materials Science Database

Pm(DyY)4

Alexandria ALEX

Alex-ID: agm034996599 · Space group: C2/m (#12)

Basic Information

Formula
Pm(DyY)4
Alex-ID
agm034996599
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
289.34
ų
Cell a
9.5190
Å
Cell b
9.5190
Å
Cell c
9.5558
Å
α angle
64.76
°
β angle
115.24
°
γ angle
158.23
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm(DyY)4
Pm
1.00 · 11.1%
Dy
4.00 · 44.4%
Y
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0011
eV/atom
Formation energy
-0.0041
eV/atom
Corrected total energy
-49.0547
eV
Raw total energy
-49.0547
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7310
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C4_435_spg12

Decomposition

Pm2DyY6 Dy5Y DyY5

Computed at

2024-12-12 10:20:14

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: agm034996599).

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 agm034996599
data_agm034996599
_cell_length_a     9.51900
_cell_length_b     9.51900
_cell_length_c     9.55584
_cell_angle_alpha  64.76089
_cell_angle_beta   115.23911
_cell_angle_gamma  158.22540
_cell_volume       289.33947
_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 0.00000 0.00000 0.50000 1.00000
  Dy1 Dy 0.85159 0.14841 0.83297 1.00000
  Dy2 Dy 0.14841 0.85159 0.16703 1.00000
  Dy3 Dy 0.33259 0.66741 0.50090 1.00000
  Dy4 Dy 0.66741 0.33259 0.49910 1.00000
  Y1 Y 0.81400 0.18600 0.16625 1.00000
  Y2 Y 0.18600 0.81400 0.83375 1.00000
  Y3 Y 0.51899 0.48101 0.83548 1.00000
  Y4 Y 0.48101 0.51899 0.16452 1.00000
Get direct link