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Pm2Dy7Y3

Alexandria ALEX

Alex-ID: agm005603569 · Space group: P2/m (#10)

Basic Information

Formula
Pm2Dy7Y3
Alex-ID
agm005603569
Elements
3
Sites
12
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
412.77
ų
Cell a
5.4854
Å
Cell b
6.1396
Å
Cell c
12.2603
Å
α angle
91.43
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm2Dy7Y3
Pm
2.00 · 16.7%
Dy
7.00 · 58.3%
Y
3.00 · 25.0%

Energy & Stability

Energy above hull
0.3156
eV/atom
Formation energy
0.3106
eV/atom
Corrected total energy
-57.3889
eV
Raw total energy
-57.3889
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0067
eV
DOS at Fermi level
19.7456
Total magnetisation
0.0006
μB

Additional Information

Prototype ID

A2B3C7_105_spg10

Decomposition

Pm2Dy7 PmDy8 Pm2DyY6

Computed at

2023-06-13 17:58:04.415875

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: agm005603569).

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 agm005603569
data_agm005603569
_cell_length_a     5.48543
_cell_length_b     6.13956
_cell_length_c     12.26028
_cell_angle_alpha  91.43047
_cell_angle_beta   90.00009
_cell_angle_gamma  89.99970
_cell_volume       412.77467
_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 0.59074 0.27969 1.00000
  Pm2 Pm 0.50000 0.40926 0.72031 1.00000
  Dy1 Dy 0.50000 0.23493 0.45541 1.00000
  Dy2 Dy 0.50000 0.76507 0.54459 1.00000
  Dy3 Dy 0.00000 0.43620 0.17681 1.00000
  Dy4 Dy 0.00000 0.00000 0.00000 1.00000
  Dy5 Dy 1.00000 0.56380 0.82319 1.00000
  Dy6 Dy 0.50000 0.92347 0.83150 1.00000
  Dy7 Dy 0.50000 0.07653 0.16850 1.00000
  Y1 Y 0.50000 0.50000 0.00000 1.00000
  Y2 Y 0.00000 0.94433 0.34286 1.00000
  Y3 Y 1.00000 0.05567 0.65714 1.00000
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