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Pm2(DyY)5

Alexandria ALEX

Alex-ID: agm003373656 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(DyY)5
Alex-ID
agm003373656
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.66
ų
Cell a
5.0537
Å
Cell b
7.9890
Å
Cell c
11.2876
Å
α angle
115.11
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2(DyY)5
Pm
2.00 · 16.7%
Dy
5.00 · 41.7%
Y
5.00 · 41.7%

Energy & Stability

Energy above hull
0.0260
eV/atom
Formation energy
0.0200
eV/atom
Corrected total energy
-64.5947
eV
Raw total energy
-64.5947
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0010
eV
DOS at Fermi level
16.6231
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PmDy8 Pm2DyY6 Dy5Y

Computed at

2022-02-08 22:08:25.124547

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: agm003373656).

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 agm003373656
data_agm003373656
_cell_length_a     5.05372
_cell_length_b     7.98896
_cell_length_c     11.28765
_cell_angle_alpha  115.11015
_cell_angle_beta   90.00000
_cell_angle_gamma  108.43894
_cell_volume       386.66408
_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 0.08304 0.16608 0.75025 1.00000
  Pm2 Pm 0.91696 0.83392 0.24975 1.00000
  Dy1 Dy 0.50000 0.00000 0.50000 1.00000
  Dy2 Dy 0.66681 0.33363 0.00012 1.00000
  Dy3 Dy 0.58340 0.16679 0.24987 1.00000
  Dy4 Dy 0.41660 0.83321 0.75013 1.00000
  Dy5 Dy 0.33319 0.66637 0.99988 1.00000
  Y1 Y 0.16643 0.33286 0.49955 1.00000
  Y2 Y 0.75082 0.50164 0.75109 1.00000
  Y3 Y 0.24918 0.49836 0.24891 1.00000
  Y4 Y 0.83357 0.66714 0.50045 1.00000
  Y5 Y 0.00000 0.00000 0.00000 1.00000
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