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PmDy4Y5

Alexandria ALEX

Alex-ID: agm003640902 · Space group: P1 (#1)

Basic Information

Formula
PmDy4Y5
Alex-ID
agm003640902
Elements
3
Sites
10
Space group
P1 (#1)
Crystal system
triclinic
Volume
325.87
ų
Cell a
6.7451
Å
Cell b
6.2992
Å
Cell c
9.2389
Å
α angle
90.04
°
β angle
72.28
°
γ angle
62.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy4Y5
Pm
1.00 · 10.0%
Dy
4.00 · 40.0%
Y
5.00 · 50.0%

Energy & Stability

Energy above hull
0.0111
eV/atom
Formation energy
0.0059
eV/atom
Corrected total energy
-55.4217
eV
Raw total energy
-55.4217
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0237
eV
DOS at Fermi level
17.4026
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C5_268_spg1

Decomposition

Pm2DyY6 Dy5Y DyY5

Computed at

2022-04-26 12:40:39.696663

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: agm003640902).

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 agm003640902
data_agm003640902
_cell_length_a     6.74510
_cell_length_b     6.29924
_cell_length_c     9.23890
_cell_angle_alpha  90.03563
_cell_angle_beta   72.28003
_cell_angle_gamma  62.16157
_cell_volume       325.86850
_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 0.25311 0.92883 0.94909 1.00000
  Dy1 Dy 0.45061 0.33266 0.74827 1.00000
  Dy2 Dy 0.65004 0.73447 0.55030 1.00000
  Dy3 Dy 0.25155 0.26819 0.45031 1.00000
  Dy4 Dy 0.45162 0.66940 0.25173 1.00000
  Y1 Y 0.85271 0.46255 0.84953 1.00000
  Y2 Y 0.05060 0.86508 0.64789 1.00000
  Y3 Y 0.85015 0.13672 0.35046 1.00000
  Y4 Y 0.05095 0.53515 0.15225 1.00000
  Y5 Y 0.64896 0.06694 0.05017 1.00000
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