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Pm5Dy12Y

Alexandria ALEX

Alex-ID: agm061625232 · Space group: C2/m (#12)

Basic Information

Formula
Pm5Dy12Y
Alex-ID
agm061625232
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
580.26
ų
Cell a
6.2078
Å
Cell b
6.2078
Å
Cell c
17.5057
Å
α angle
86.62
°
β angle
93.38
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5Dy12Y
Pm
5.00 · 27.8%
Dy
12.00 · 66.7%
Y
1.00 · 5.6%

Energy & Stability

Energy above hull
0.0105
eV/atom
Formation energy
0.0054
eV/atom
Corrected total energy
-85.3646
eV
Raw total energy
-85.3646
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0025
eV
DOS at Fermi level
21.3840
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB5C12_2_spg12

Decomposition

Pm2Dy7 Pm3Dy5 PmY2

Computed at

2025-02-03 10:21:46

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: agm061625232).

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 agm061625232
data_agm061625232
_cell_length_a     6.20776
_cell_length_b     6.20776
_cell_length_c     17.50569
_cell_angle_alpha  86.61985
_cell_angle_beta   93.38015
_cell_angle_gamma  60.01837
_cell_volume       580.25775
_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
  Pm2 Pm 0.83333 0.83333 0.50000 1.00000
  Pm3 Pm 0.16667 0.16667 0.50000 1.00000
  Pm4 Pm 0.33338 0.33338 0.00000 1.00000
  Pm5 Pm 0.66662 0.66662 0.00000 1.00000
  Dy1 Dy 0.77735 0.22265 0.33258 1.00000
  Dy2 Dy 0.22265 0.77735 0.66742 1.00000
  Dy3 Dy 0.61022 0.38978 0.83139 1.00000
  Dy4 Dy 0.38978 0.61022 0.16861 1.00000
  Dy5 Dy 0.94339 0.72323 0.83140 1.00000
  Dy6 Dy 0.72323 0.94339 0.16860 1.00000
  Dy7 Dy 0.27677 0.05661 0.83140 1.00000
  Dy8 Dy 0.05661 0.27677 0.16860 1.00000
  Dy9 Dy 0.88904 0.44451 0.66743 1.00000
  Dy10 Dy 0.55549 0.11096 0.66743 1.00000
  Dy11 Dy 0.44451 0.88904 0.33257 1.00000
  Dy12 Dy 0.11096 0.55549 0.33257 1.00000
  Y1 Y 0.00000 0.00000 0.00000 1.00000
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