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Pm2(DyY)5

Alexandria ALEX

Alex-ID: agm005648291 · Space group: C2/m (#12)

Basic Information

Formula
Pm2(DyY)5
Alex-ID
agm005648291
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
386.76
ų
Cell a
5.0497
Å
Cell b
7.9842
Å
Cell c
10.7234
Å
α angle
72.68
°
β angle
76.38
°
γ angle
71.56
°

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
0.0267
eV/atom
Formation energy
0.0207
eV/atom
Corrected total energy
-64.5869
eV
Raw total energy
-64.5869
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0003
eV
DOS at Fermi level
17.8826
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B5C5_18_spg12

Decomposition

PmDy8 Pm2DyY6 Dy5Y

Computed at

2023-06-19 13:39:21.169845

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: agm005648291).

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 agm005648291
data_agm005648291
_cell_length_a     5.04968
_cell_length_b     7.98420
_cell_length_c     10.72335
_cell_angle_alpha  72.68143
_cell_angle_beta   76.38170
_cell_angle_gamma  71.56495
_cell_volume       386.76344
_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 0.91668 0.41757 0.74907 1.00000
  Pm2 Pm 0.08332 0.58243 0.25093 1.00000
  Dy1 Dy 0.83240 0.83476 0.50044 1.00000
  Dy2 Dy 0.24933 0.75167 0.74967 1.00000
  Dy3 Dy 0.75067 0.24833 0.25033 1.00000
  Dy4 Dy 0.16760 0.16524 0.49956 1.00000
  Dy5 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.50000 0.50000 0.50000 1.00000
  Y2 Y 0.33356 0.33263 0.00025 1.00000
  Y3 Y 0.41572 0.91812 0.25045 1.00000
  Y4 Y 0.58428 0.08188 0.74955 1.00000
  Y5 Y 0.66644 0.66737 0.99975 1.00000
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