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Pm3Nd7Dy2

Alexandria ALEX

Alex-ID: agm005609877 · Space group: R-3m (#166)

Basic Information

Formula
Pm3Nd7Dy2
Alex-ID
agm005609877
Elements
3
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
435.35
ų
Cell a
6.6578
Å
Cell b
6.6578
Å
Cell c
11.9746
Å
α angle
73.86
°
β angle
73.86
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm3Nd7Dy2
Pm
3.00 · 25.0%
Nd
7.00 · 58.3%
Dy
2.00 · 16.7%

Energy & Stability

Energy above hull
0.2875
eV/atom
Formation energy
0.2845
eV/atom
Corrected total energy
-53.4523
eV
Raw total energy
-53.4523
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0222
eV
DOS at Fermi level
20.5440
Total magnetisation
-0.0006
μB

Additional Information

Prototype ID

A2B3C7_91_spg166

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2023-06-13 12:29:35.171288

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: agm005609877).

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 agm005609877
data_agm005609877
_cell_length_a     6.65779
_cell_length_b     6.65779
_cell_length_c     11.97456
_cell_angle_alpha  73.85930
_cell_angle_beta   73.85930
_cell_angle_gamma  60.00000
_cell_volume       435.34731
_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
  Pm2 Pm 0.15205 0.15205 0.54385 1.00000
  Pm3 Pm 0.84795 0.84795 0.45615 1.00000
  Nd1 Nd 0.50000 0.50000 0.50000 1.00000
  Nd2 Nd 0.07823 0.58687 0.74804 1.00000
  Nd3 Nd 0.58687 0.58687 0.74804 1.00000
  Nd4 Nd 0.58687 0.07823 0.74804 1.00000
  Nd5 Nd 0.92177 0.41313 0.25196 1.00000
  Nd6 Nd 0.41313 0.92177 0.25196 1.00000
  Nd7 Nd 0.41313 0.41313 0.25196 1.00000
  Dy1 Dy 0.33418 0.33418 0.99746 1.00000
  Dy2 Dy 0.66582 0.66582 0.00254 1.00000
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