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PmDy6Y

Alexandria ALEX

Alex-ID: agm005759405 · Space group: P-1 (#2)

Basic Information

Formula
PmDy6Y
Alex-ID
agm005759405
Elements
3
Sites
8
Space group
P-1 (#2)
Crystal system
triclinic
Volume
259.02
ų
Cell a
6.7302
Å
Cell b
6.5471
Å
Cell c
6.9859
Å
α angle
76.03
°
β angle
61.16
°
γ angle
90.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy6Y
Pm
1.00 · 12.5%
Dy
6.00 · 75.0%
Y
1.00 · 12.5%

Energy & Stability

Energy above hull
0.2078
eV/atom
Formation energy
0.2041
eV/atom
Corrected total energy
-37.2032
eV
Raw total energy
-37.2032
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0181
eV
DOS at Fermi level
13.6231
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

ABC6_724_spg2

Decomposition

PmDy8 Pm2DyY6 Dy5Y

Computed at

2023-07-25 08:32:26.239002

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: agm005759405).

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 agm005759405
data_agm005759405
_cell_length_a     6.73016
_cell_length_b     6.54707
_cell_length_c     6.98589
_cell_angle_alpha  76.02642
_cell_angle_beta   61.16480
_cell_angle_gamma  90.24045
_cell_volume       259.02302
_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 0.09543 0.77045 0.47914 1.00000
  Dy2 Dy 0.57157 0.72906 0.52416 1.00000
  Dy3 Dy 0.42843 0.27094 0.47584 1.00000
  Dy4 Dy 0.90457 0.22955 0.52086 1.00000
  Dy5 Dy 0.54299 0.74841 0.00148 1.00000
  Dy6 Dy 0.45701 0.25159 0.99852 1.00000
  Y1 Y 0.00000 0.50000 0.00000 1.00000
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