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Pm5DyY5

Alexandria ALEX

Alex-ID: agm003672986 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Pm5DyY5
Alex-ID
agm003672986
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
375.53
ų
Cell a
6.0505
Å
Cell b
9.9398
Å
Cell c
6.9971
Å
α angle
109.46
°
β angle
90.00
°
γ angle
107.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm5DyY5
Pm
5.00 · 45.5%
Dy
1.00 · 9.1%
Y
5.00 · 45.5%

Energy & Stability

Energy above hull
0.2717
eV/atom
Formation energy
0.2642
eV/atom
Corrected total energy
-57.7660
eV
Raw total energy
-57.7660
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
19.9999
Total magnetisation
1.3382
μB

Additional Information

Prototype ID

AB5C5_33_spg71

Decomposition

Pm5Y Pm3Dy5 PmY2

Computed at

2022-04-09 19:01:21.097790

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: agm003672986).

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 agm003672986
data_agm003672986
_cell_length_a     6.05045
_cell_length_b     9.93985
_cell_length_c     6.99710
_cell_angle_alpha  109.46150
_cell_angle_beta   90.00000
_cell_angle_gamma  107.71927
_cell_volume       375.52756
_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 0.67057 0.34115 0.17690 1.00000
  Pm2 Pm 0.62461 0.24921 0.63156 1.00000
  Pm3 Pm 0.00000 0.00000 0.50000 1.00000
  Pm4 Pm 0.37539 0.75079 0.36844 1.00000
  Pm5 Pm 0.32943 0.65885 0.82310 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
  Y1 Y 0.82391 0.64782 0.07248 1.00000
  Y2 Y 0.82231 0.64462 0.57879 1.00000
  Y3 Y 0.50000 0.00000 0.00000 1.00000
  Y4 Y 0.17769 0.35538 0.42121 1.00000
  Y5 Y 0.17609 0.35218 0.92752 1.00000
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