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PmDy15

Alexandria ALEX

Alex-ID: agm067860587 · Space group: P-6m2 (#187)

Basic Information

Formula
PmDy15
Alex-ID
agm067860587
Elements
2
Sites
16
Space group
P-6m2 (#187)
Crystal system
hexagonal
Volume
504.24
ų
Cell a
7.1254
Å
Cell b
7.1254
Å
Cell c
11.4680
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
PmDy15
Pm
1.00 · 6.3%
Dy
15.00 · 93.8%

Energy & Stability

Energy above hull
0.0056
eV/atom
Formation energy
0.0041
eV/atom
Corrected total energy
-73.7414
eV
Raw total energy
-73.7414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
18.6207
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB15_10_spg187

Decomposition

PmDy8 Dy

Computed at

2025-02-02 23:18:30

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: agm067860587).

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 agm067860587
data_agm067860587
_cell_length_a     7.12538
_cell_length_b     7.12538
_cell_length_c     11.46803
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       504.23714
_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 0.66667 0.33333 0.00000 1.00000
  Dy1 Dy 0.16660 0.83340 0.00000 1.00000
  Dy2 Dy 0.00000 0.00000 0.50000 1.00000
  Dy3 Dy 0.49990 0.50010 0.50000 1.00000
  Dy4 Dy 0.16660 0.33320 0.00000 1.00000
  Dy5 Dy 0.00020 0.50010 0.50000 1.00000
  Dy6 Dy 0.66680 0.83340 0.00000 1.00000
  Dy7 Dy 0.49990 0.99980 0.50000 1.00000
  Dy8 Dy 0.33305 0.16653 0.25127 1.00000
  Dy9 Dy 0.33305 0.16653 0.74873 1.00000
  Dy10 Dy 0.83347 0.66695 0.25127 1.00000
  Dy11 Dy 0.83347 0.66695 0.74873 1.00000
  Dy12 Dy 0.33333 0.66667 0.25009 1.00000
  Dy13 Dy 0.33333 0.66667 0.74991 1.00000
  Dy14 Dy 0.83347 0.16653 0.25127 1.00000
  Dy15 Dy 0.83347 0.16653 0.74873 1.00000
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