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Pm6Nd5Dy

Alexandria ALEX

Alex-ID: agm003678871 · Space group: C2/m (#12)

Basic Information

Formula
Pm6Nd5Dy
Alex-ID
agm003678871
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
414.56
ų
Cell a
12.1283
Å
Cell b
6.3320
Å
Cell c
6.3310
Å
α angle
59.99
°
β angle
84.99
°
γ angle
79.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Pm6Nd5Dy
Pm
6.00 · 50.0%
Nd
5.00 · 41.7%
Dy
1.00 · 8.3%

Energy & Stability

Energy above hull
0.0186
eV/atom
Formation energy
0.0152
eV/atom
Corrected total energy
-56.7875
eV
Raw total energy
-56.7875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
18.0684
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_52_spg12

Decomposition

Pm3NdDy4 Pm2Nd Nd

Computed at

2022-04-09 23:56:57.936927

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: agm003678871).

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 agm003678871
data_agm003678871
_cell_length_a     12.12825
_cell_length_b     6.33202
_cell_length_c     6.33097
_cell_angle_alpha  59.99451
_cell_angle_beta   84.98686
_cell_angle_gamma  79.93650
_cell_volume       414.55618
_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 0.75122 0.08228 0.33231 1.00000
  Pm2 Pm 0.24878 0.58541 0.33231 1.00000
  Pm3 Pm 0.24891 0.25016 0.00000 1.00000
  Pm4 Pm 0.75109 0.74984 1.00000 1.00000
  Pm5 Pm 0.75122 0.41459 0.66769 1.00000
  Pm6 Pm 0.24878 0.91772 0.66769 1.00000
  Nd1 Nd 0.50000 0.16648 0.66704 1.00000
  Nd2 Nd 0.00000 0.33326 0.33348 1.00000
  Nd3 Nd 0.50000 0.50000 0.00000 1.00000
  Nd4 Nd 1.00000 0.66674 0.66652 1.00000
  Nd5 Nd 0.50000 0.83352 0.33296 1.00000
  Dy1 Dy 0.00000 0.00000 0.00000 1.00000
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