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PmDy9Y2

Alexandria ALEX

Alex-ID: agm024562263 · Space group: P-31m (#162)

Basic Information

Formula
PmDy9Y2
Alex-ID
agm024562263
Elements
3
Sites
12
Space group
P-31m (#162)
Crystal system
trigonal
Volume
380.94
ų
Cell a
6.1833
Å
Cell b
6.1833
Å
Cell c
11.5047
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy9Y2
Pm
1.00 · 8.3%
Dy
9.00 · 75.0%
Y
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0067
eV/atom
Formation energy
0.0034
eV/atom
Corrected total energy
-59.0696
eV
Raw total energy
-59.0696
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0044
eV
DOS at Fermi level
14.8815
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C9_352_spg162

Decomposition

PmDy8 Pm2DyY6 Dy5Y

Computed at

2025-03-07 21:04:49

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: agm024562263).

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 agm024562263
data_agm024562263
_cell_length_a     6.18335
_cell_length_b     6.18335
_cell_length_c     11.50471
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       380.93722
_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 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.00000 0.66696 0.25160 1.00000
  Dy2 Dy 0.66696 0.66696 0.74840 1.00000
  Dy3 Dy 0.00000 0.33304 0.74840 1.00000
  Dy4 Dy 0.66696 0.00000 0.25160 1.00000
  Dy5 Dy 0.33304 0.33304 0.25160 1.00000
  Dy6 Dy 0.33304 0.00000 0.74840 1.00000
  Dy7 Dy 0.66667 0.33333 0.50000 1.00000
  Dy8 Dy 0.33333 0.66667 0.50000 1.00000
  Dy9 Dy 0.00000 0.00000 0.50000 1.00000
  Y1 Y 0.33333 0.66667 0.00000 1.00000
  Y2 Y 0.66667 0.33333 0.00000 1.00000
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