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Pm12NdDy6

Alexandria ALEX

Alex-ID: agm006115546 · Space group: R-3m (#166)

Basic Information

Formula
Pm12NdDy6
Alex-ID
agm006115546
Elements
3
Sites
19
Space group
R-3m (#166)
Crystal system
trigonal
Volume
660.05
ų
Cell a
8.8290
Å
Cell b
8.8290
Å
Cell c
8.8290
Å
α angle
98.96
°
β angle
98.96
°
γ angle
98.96
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm12NdDy6
Pm
12.00 · 63.2%
Nd
1.00 · 5.3%
Dy
6.00 · 31.6%

Energy & Stability

Energy above hull
0.2006
eV/atom
Formation energy
0.1967
eV/atom
Corrected total energy
-85.6655
eV
Raw total energy
-85.6655
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
37.6493
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C12_40_spg148

Decomposition

Pm3Dy5 Pm3NdDy4 Pm

Computed at

2023-08-26 01:38:08.036045

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: agm006115546).

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 agm006115546
data_agm006115546
_cell_length_a     8.82904
_cell_length_b     8.82904
_cell_length_c     8.82904
_cell_angle_alpha  98.95622
_cell_angle_beta   98.95622
_cell_angle_gamma  98.95621
_cell_volume       660.04701
_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 0.75876 0.24124 0.50000 1.00000
  Pm2 Pm 0.35464 0.08275 0.35464 1.00000
  Pm3 Pm 0.35464 0.35464 0.08275 1.00000
  Pm4 Pm 0.91725 0.64536 0.64536 1.00000
  Pm5 Pm 0.64536 0.64536 0.91725 1.00000
  Pm6 Pm 0.64536 0.91725 0.64536 1.00000
  Pm7 Pm 0.50000 0.75876 0.24124 1.00000
  Pm8 Pm 0.24124 0.50000 0.75876 1.00000
  Pm9 Pm 0.24124 0.75876 0.50000 1.00000
  Pm10 Pm 0.50000 0.24124 0.75876 1.00000
  Pm11 Pm 0.75876 0.50000 0.24124 1.00000
  Pm12 Pm 0.08275 0.35464 0.35464 1.00000
  Nd1 Nd 0.00000 0.00000 0.00000 1.00000
  Dy1 Dy 0.90173 0.33905 0.90173 1.00000
  Dy2 Dy 0.90173 0.90173 0.33905 1.00000
  Dy3 Dy 0.33905 0.90173 0.90173 1.00000
  Dy4 Dy 0.09827 0.09827 0.66095 1.00000
  Dy5 Dy 0.09827 0.66095 0.09827 1.00000
  Dy6 Dy 0.66095 0.09827 0.09827 1.00000
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